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CID 29249794

PubChem CID
29249794
Structure
CID 29249794_small.png
Molecular Formula
Status
Non-live
Molecular Weight
483.3 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29249794.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-3-(3-chloro-4-fluorophenyl)-6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

2.1.2 InChI

InChI=1S/C20H17Cl2FN4O3S/c1-10-17(19(28)25(2)3)18(11-4-6-13(21)16(8-11)27(29)30)24-20(31)26(10)12-5-7-15(23)14(22)9-12/h4-9,18H,1-3H3,(H,24,31)/t18-/m0/s1

2.1.3 InChIKey

MVWGYYYLYXSLHR-SFHVURJKSA-N

2.1.4 SMILES

CC1=C([C@@H](NC(=S)N1C2=CC(=C(C=C2)F)Cl)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)N(C)C

2.2 Molecular Formula

C20H17Cl2FN4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.3 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
482.0382451 g/mol
Property Name
Monoisotopic Mass
Property Value
482.0382451 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
778
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS