N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide

C26H25N5O3 — CID 44826831

IUPACN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1OC
InChIInChI=1S/C26H25N5O3/c1-17-15-24(28-19-7-5-4-6-8-19)31-26(27-17)30-21-12-10-20(11-13-21)29-25(32)18-9-14-22(33-2)23(16-18)34-3/h4-16H,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyWTSFAQTWCXNMDK-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.54
Rot. Bonds8

About N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide

N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide (PubChem CID 44826831) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
PubChem CID44826831
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1OC
InChIInChI=1S/C26H25N5O3/c1-17-15-24(28-19-7-5-4-6-8-19)31-26(27-17)30-21-12-10-20(11-13-21)29-25(32)18-9-14-22(33-2)23(16-18)34-3/h4-16H,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyWTSFAQTWCXNMDK-UHFFFAOYSA-N
XLogP5.54
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide with MolForge

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Related Compounds

methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
CID 27621694
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
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-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931253
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796630
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide (CID 44826831) is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1OC.
What is the InChIKey of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is WTSFAQTWCXNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-15-24(28-19-7-5-4-6-8-19)31-26(27-17)30-21-12-10-20(11-13-21)29-25(32)18-9-14-22(33-2)23(16-18)34-3/h4-16H,1-3H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide?
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 455.52 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 44826831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).