70509013
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6.5667
4.8671
3.135
12.7273
12.7273
7.0667
7.4651
5.7331
9.1972
8.3312
9.1972
7.4651
6.5991
5.7331
6.5991
8.3312
4.8671
4.001
10.0632
10.0632
9.1972
10.9572
10.9572
11.8632
11.8632
2.269
2.269
1.403
12.7235
13.5953
1.403
0.5369
0.5369
6.2006
6.9976
8.0757
7.6772
5.1225
5.521
6.9976
6.2006
3.6025
4.3996
10.95
10.95
8.6602
9.7341
2.8059
1.403
13.3435
12.7211
12.1035
13.9032
14.1334
13.2873
1.403
0
0
7.6036
6.5298
7.5667
0
8.3253
7.3253
5.8494
3.8012
10.3376
5.8253
6.8253
5.8253
4.3253
2.8253
6.8253
5.3253
5.8253
7.3253
5.3253
7.3253
6.8253
5.3253
4.3253
3.8253
5.86
3.7906
5.3461
4.3045
6.8253
5.8253
7.3253
6.8494
4.2978
5.3253
6.8253
5.8253
4.8504
4.8504
6.7176
7.4079
5.933
5.2427
7.8002
7.8002
6.3504
6.3504
6.4799
3.1707
2.5153
2.5153
5.5153
7.9453
6.8518
7.4694
6.8471
3.7597
4.6057
4.8359
4.7053
7.1353
5.5153
10.6475
10.6475
0
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
582
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000400000000000000000000000000000000003C7881000000000000B1F400001E00100800000C0CE19E0633F6F7481400A803277274028288292122A00998207EEC988F6EA2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenoxy-ethanone;hydrate;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-phenoxyethanone;hydrate;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenoxyethanone;hydrate;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenoxy-ethanone;hydrate;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-phenoxy-ethanone;hydrate;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H25N5O4.ClH.H2O/c1-29-18-12-16-17(13-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15;;/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,25);1H;1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SRQHWKKCMSMCRO-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.177897
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H28ClN5O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.94122
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N)OC.O.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N)OC.O.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.177897
33
0
0
0
0
0
0
0
3
3