N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide

C25H23N5O — CID 121032199

IUPACN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
SMILESCc1cc(Nc2ccccc2)nc(Nc2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIInChI=1S/C25H23N5O/c1-17-8-6-7-11-22(17)24(31)28-20-12-14-21(15-13-20)29-25-26-18(2)16-23(30-25)27-19-9-4-3-5-10-19/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyXHYXOHDGOFRBKS-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.83
Rot. Bonds6

About N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide

N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide (PubChem CID 121032199) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
PubChem CID121032199
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
SMILESCc1cc(Nc2ccccc2)nc(Nc2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIInChI=1S/C25H23N5O/c1-17-8-6-7-11-22(17)24(31)28-20-12-14-21(15-13-20)29-25-26-18(2)16-23(30-25)27-19-9-4-3-5-10-19/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyXHYXOHDGOFRBKS-UHFFFAOYSA-N
XLogP5.83
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[4-[[4-methyl-6-(2-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112927042
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261
2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122296136
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide
CID 122296084
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
CID 121032274
2-anilino-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334524
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide (CID 121032199) is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide is Cc1cc(Nc2ccccc2)nc(Nc2ccc(NC(=O)c3ccccc3C)cc2)n1.
What is the InChIKey of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
The InChIKey is XHYXOHDGOFRBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17-8-6-7-11-22(17)24(31)28-20-12-14-21(15-13-20)29-25-26-18(2)16-23(30-25)27-19-9-4-3-5-10-19/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide?
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 121032199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).