An official website of the United States government

CID 36079282

PubChem CID
36079282
Structure
CID 36079282_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.9 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36079282.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H21ClN4O3S/c1-12-6-5-7-15(10-12)25-13(2)18(20(27)24(3)4)19(23-21(25)30)14-8-9-16(22)17(11-14)26(28)29/h5-11,19H,1-4H3,(H,23,30)/t19-/m0/s1

2.1.3 InChIKey

ZBZBGXJJRKCRMG-IBGZPJMESA-N

2.1.4 SMILES

CC1=CC(=CC=C1)N2C(=C([C@@H](NC2=S)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)N(C)C)C

2.2 Molecular Formula

C21H21ClN4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.9 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
444.1022894 g/mol
Property Name
Monoisotopic Mass
Property Value
444.1022894 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
738
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