2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

C25H20ClN5OS — CID 4886571

IUPAC2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N=C(Nc2nc3ccccc3s2)N1
InChIInChI=1S/C25H20ClN5OS/c1-15-21(23(32)28-18-7-3-2-4-8-18)22(16-11-13-17(26)14-12-16)30-24(27-15)31-25-29-19-9-5-6-10-20(19)33-25/h2-14,22H,1H3,(H,28,32)(H2,27,29,30,31)
InChIKeySNRUUCSOLAWAFK-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.97
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 4886571) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID4886571
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N=C(Nc2nc3ccccc3s2)N1
InChIInChI=1S/C25H20ClN5OS/c1-15-21(23(32)28-18-7-3-2-4-8-18)22(16-11-13-17(26)14-12-16)30-24(27-15)31-25-29-19-9-5-6-10-20(19)33-25/h2-14,22H,1H3,(H,28,32)(H2,27,29,30,31)
InChIKeySNRUUCSOLAWAFK-UHFFFAOYSA-N
XLogP5.97
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926031
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 991929
(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343056
(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343055
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxamide
CID 4887666
(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 40929656
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325302
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4973038
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide (CID 4886571) is 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N=C(Nc2nc3ccccc3s2)N1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is SNRUUCSOLAWAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c1-15-21(23(32)28-18-7-3-2-4-8-18)22(16-11-13-17(26)14-12-16)30-24(27-15)31-25-29-19-9-5-6-10-20(19)33-25/h2-14,22H,1H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 4886571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).