65013
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6
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34
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2
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5
255
1
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5.4641
4.5981
6.3301
4.5981
5.4641
3.732
2.866
3.732
2.866
4.5981
2.866
2
5.4641
4.5981
2.866
3.732
2
5.4641
3.732
2
2.866
6.3301
2.866
2.654
2.2554
3.486
2.866
2.246
1.69
1.4631
2.31
3.9875
4.386
6.001
4.269
1.4631
4.8535
5.252
4.269
1.4631
2.866
6.0201
6.8671
6.6401
-1.5
3
0
0
1.5
1.5
2
0.5
0
2
3
1.5
0.5
-1
-1
-1.5
-1.5
-2.5
-2.5
-2.5
-3
-3
1.38
0.5826
-0.1077
3
3.62
3
2.0369
1.19
0.9631
-0.8923
-1.5826
1.81
-1.19
-1.19
-2.3923
-3.0826
-2.81
-2.81
-3.62
-3.5369
-3.31
-2.4631
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
6
6
15
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
451
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3000000000000000000000000000000000000000304000000000000000010000001E00100000000D08A19806330083C004008802255250008200002000000888010800C88820328091118C20002887220889471080800E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(ethoxymethyl)-6-(phenylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(ethoxymethyl)-6-(phenylmethyl)-5-propan-2-yl-pyrimidine-2,4-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-quinone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MLILORUFDVLTSP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
302.163043
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H22N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
302.36818
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
58.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
302.163043
22
0
0
0
0
0
0
0
1
8