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

C25H22ClN5O — CID 121090463

IUPAC4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)n2)cc1
InChIInChI=1S/C25H22ClN5O/c1-16-3-9-22(10-4-16)30-25-27-17(2)15-23(31-25)28-20-11-13-21(14-12-20)29-24(32)18-5-7-19(26)8-6-18/h3-15H,1-2H3,(H,29,32)(H2,27,28,30,31)
InChIKeySGHVNRKBHHFTDY-UHFFFAOYSA-N
MW443.94 g/mol
LogP6.49
Rot. Bonds6

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

4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 121090463) has the molecular formula C25H22ClN5O and a molecular weight of 443.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID121090463
Molecular FormulaC25H22ClN5O
Molecular Weight443.94 g/mol
Exact Mass443.15
IUPAC Name4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)n2)cc1
InChIInChI=1S/C25H22ClN5O/c1-16-3-9-22(10-4-16)30-25-27-17(2)15-23(31-25)28-20-11-13-21(14-12-20)29-24(32)18-5-7-19(26)8-6-18/h3-15H,1-2H3,(H,29,32)(H2,27,28,30,31)
InChIKeySGHVNRKBHHFTDY-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-dichloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090464
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
(E)-3-(4-chlorophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122296192
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-(4-chlorophenyl)-4-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 53078235

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 121090463) is 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)n2)cc1.
What is the InChIKey of 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is SGHVNRKBHHFTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O/c1-16-3-9-22(10-4-16)30-25-27-17(2)15-23(31-25)28-20-11-13-21(14-12-20)29-24(32)18-5-7-19(26)8-6-18/h3-15H,1-2H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
4-chloro-N-[4-[[6-methyl-2-(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 4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 121090463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).