2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide

C17H22N4O — CID 109297102

IUPAC2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCCC(C)Nc1nccc(C(=O)NCc2ccc(C)cc2)n1
InChIInChI=1S/C17H22N4O/c1-4-13(3)20-17-18-10-9-15(21-17)16(22)19-11-14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyWQWLXJRBLCZJGM-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.93
Rot. Bonds6

About 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide

2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109297102) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109297102
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCCC(C)Nc1nccc(C(=O)NCc2ccc(C)cc2)n1
InChIInChI=1S/C17H22N4O/c1-4-13(3)20-17-18-10-9-15(21-17)16(22)19-11-14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyWQWLXJRBLCZJGM-UHFFFAOYSA-N
XLogP2.93
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109295146
2-(butan-2-ylamino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109297087
2-(butan-2-ylamino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109297091
2-(2-methoxyethylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109299616
2-(butan-2-ylamino)-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109297162
N-butan-2-yl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109297361
2-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304602
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109303420
2-(butan-2-ylamino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109297207
2-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109302376
4-(butan-2-ylamino)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109203453
6-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]-2-phenylpyrimidine-4-carboxamide
CID 112852505

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide (CID 109297102) is 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide is CCC(C)Nc1nccc(C(=O)NCc2ccc(C)cc2)n1.
What is the InChIKey of 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is WQWLXJRBLCZJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-13(3)20-17-18-10-9-15(21-17)16(22)19-11-14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109297102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).