2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide

C33H31N7O2 — CID 122633872

IUPAC2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(-c3ccccc3)c2)ccc1C
InChIInChI=1S/C33H31N7O2/c1-20-12-14-25(17-28(20)34)38-33-36-19-27(30(35-3)40-33)32(42)39-29-18-26(15-13-21(29)2)37-31(41)24-11-7-10-23(16-24)22-8-5-4-6-9-22/h4-19H,34H2,1-3H3,(H,37,41)(H,39,42)(H2,35,36,38,40)
InChIKeyNGIXUSIDPQROQD-UHFFFAOYSA-N
MW557.66 g/mol
LogP6.63
Rot. Bonds8

About 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide

2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide (PubChem CID 122633872) has the molecular formula C33H31N7O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide
PubChem CID122633872
Molecular FormulaC33H31N7O2
Molecular Weight557.66 g/mol
Exact Mass557.25
IUPAC Name2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(-c3ccccc3)c2)ccc1C
InChIInChI=1S/C33H31N7O2/c1-20-12-14-25(17-28(20)34)38-33-36-19-27(30(35-3)40-33)32(42)39-29-18-26(15-13-21(29)2)37-31(41)24-11-7-10-23(16-24)22-8-5-4-6-9-22/h4-19H,34H2,1-3H3,(H,37,41)(H,39,42)(H2,35,36,38,40)
InChIKeyNGIXUSIDPQROQD-UHFFFAOYSA-N
XLogP6.63
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
CID 122633400
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649
3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline
CID 157458415
1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide
CID 139753100
N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide
CID 15990271
N-(3-benzamido-4-methylphenyl)quinoline-7-carboxamide
CID 58842913
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
3-phenyl-N-pyridin-3-ylbenzamide
CID 110723041
N-(5-benzamido-2-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 51120342
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346071
2-anilino-N-[4-[2-(methylamino)quinazolin-6-yl]phenyl]benzamide
CID 58829887

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide (CID 122633872) is 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(-c3ccccc3)c2)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
The InChIKey is NGIXUSIDPQROQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2/c1-20-12-14-25(17-28(20)34)38-33-36-19-27(30(35-3)40-33)32(42)39-29-18-26(15-13-21(29)2)37-31(41)24-11-7-10-23(16-24)22-8-5-4-6-9-22/h4-19H,34H2,1-3H3,(H,37,41)(H,39,42)(H2,35,36,38,40).
What are the key properties of 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 6.63, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122633872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).