2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

C25H22ClN5O — CID 46268011

IUPAC2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H22ClN5O/c1-16-7-9-18(10-8-16)29-23-15-24(28-17(2)27-23)30-19-11-13-20(14-12-19)31-25(32)21-5-3-4-6-22(21)26/h3-15H,1-2H3,(H,31,32)(H2,27,28,29,30)
InChIKeyNOMFCONAMOALPK-UHFFFAOYSA-N
MW443.94 g/mol
LogP6.49
Rot. Bonds6

About 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 46268011) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID46268011
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H22ClN5O/c1-16-7-9-18(10-8-16)29-23-15-24(28-17(2)27-23)30-19-11-13-20(14-12-19)31-25(32)21-5-3-4-6-22(21)26/h3-15H,1-2H3,(H,31,32)(H2,27,28,29,30)
InChIKeyNOMFCONAMOALPK-UHFFFAOYSA-N
XLogP6.49
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122297586
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122297707
2-methyl-4-N-(4-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876865
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122297709
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
2,4-dichloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090464
N-[6-(4-acetamidoanilino)-3-pyridinyl]-2-chlorobenzamide
CID 113020563
2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072769
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
6-(3-acetamidoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848448
2-methyl-6-(4-methylanilino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 112848375

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 46268011) is 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(C)n2)cc1.
What is the InChIKey of 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is NOMFCONAMOALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-16-7-9-18(10-8-16)29-23-15-24(28-17(2)27-23)30-19-11-13-20(14-12-19)31-25(32)21-5-3-4-6-22(21)26/h3-15H,1-2H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 443.94 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 46268011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).