2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine

C19H17ClN6O3S — CID 135682167

IUPAC2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C19H17ClN6O3S/c1-26(2)30(28,29)25-15-5-3-4-12(10-15)17-16(11-21)18(27)24-19(23-17)22-14-8-6-13(20)7-9-14/h3-10,25H,1-2H3,(H2,22,23,24,27)
InChIKeyLGQWMDNYORYQSL-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.92
Rot. Bonds6

About 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine

2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine (PubChem CID 135682167) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine.

Molecular Properties

Compound Name2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
PubChem CID135682167
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC Name2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C19H17ClN6O3S/c1-26(2)30(28,29)25-15-5-3-4-12(10-15)17-16(11-21)18(27)24-19(23-17)22-14-8-6-13(20)7-9-14/h3-10,25H,1-2H3,(H2,22,23,24,27)
InChIKeyLGQWMDNYORYQSL-UHFFFAOYSA-N
XLogP2.92
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide
CID 142008225
5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 135682228
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
CID 135682302
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 135682314
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135682142
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 135682307
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
CID 135682298
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-(1H-imidazol-5-yl)-2-oxopropanamide
CID 135682270
N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide
CID 142008247
2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135476213

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine?
The IUPAC name of 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine (CID 135682167) is 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine.
What is the SMILES notation for 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine?
The canonical SMILES for 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine is CN(C)S(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine?
The InChIKey is LGQWMDNYORYQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-26(2)30(28,29)25-15-5-3-4-12(10-15)17-16(11-21)18(27)24-19(23-17)22-14-8-6-13(20)7-9-14/h3-10,25H,1-2H3,(H2,22,23,24,27).
What are the key properties of 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine?
2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine has a molecular weight of 444.90 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine is sourced from PubChem (CID 135682167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).