6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide

C27H35N5O2 — CID 175357790

IUPAC6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
SMILESCCCC(Nc1cc(C(=O)N(C)c2ccccc2)nc(Nc2cccc(OC)c2)n1)C(C)(C)C
InChIInChI=1S/C27H35N5O2/c1-7-12-23(27(2,3)4)30-24-18-22(25(33)32(5)20-14-9-8-10-15-20)29-26(31-24)28-19-13-11-16-21(17-19)34-6/h8-11,13-18,23H,7,12H2,1-6H3,(H2,28,29,30,31)
InChIKeyMLXOACOMJVECDS-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.13
Rot. Bonds9

About 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide

6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide (PubChem CID 175357790) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
PubChem CID175357790
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
SMILESCCCC(Nc1cc(C(=O)N(C)c2ccccc2)nc(Nc2cccc(OC)c2)n1)C(C)(C)C
InChIInChI=1S/C27H35N5O2/c1-7-12-23(27(2,3)4)30-24-18-22(25(33)32(5)20-14-9-8-10-15-20)29-26(31-24)28-19-13-11-16-21(17-19)34-6/h8-11,13-18,23H,7,12H2,1-6H3,(H2,28,29,30,31)
InChIKeyMLXOACOMJVECDS-UHFFFAOYSA-N
XLogP6.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,6-dimethyl-2-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109334890
N-butyl-6-(3-methoxyanilino)-N-methyl-2-phenylpyrimidine-4-carboxamide
CID 112854404
6-[(4-methoxyphenyl)methylamino]-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 109370374
2-(3-methoxyanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334663
6-[2-(4-methoxyphenoxy)ethylamino]-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 109373626
4-[[2-(3-methoxyanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54838445
2-N-[2-(3-methoxyphenyl)ethyl]-6-N-methyl-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098650
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
2-(3-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295051
2-anilino-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109313399
6-[(2-methoxyphenyl)methylamino]-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 109370228
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide (CID 175357790) is 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide is CCCC(Nc1cc(C(=O)N(C)c2ccccc2)nc(Nc2cccc(OC)c2)n1)C(C)(C)C.
What is the InChIKey of 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide?
The InChIKey is MLXOACOMJVECDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-7-12-23(27(2,3)4)30-24-18-22(25(33)32(5)20-14-9-8-10-15-20)29-26(31-24)28-19-13-11-16-21(17-19)34-6/h8-11,13-18,23H,7,12H2,1-6H3,(H2,28,29,30,31).
What are the key properties of 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide?
6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 175357790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).