N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide

C16H19ClN4O — CID 109340874

IUPACN-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(Nc2cc(Cl)ccc2C)ncn1
InChIInChI=1S/C16H19ClN4O/c1-4-11(3)20-16(22)14-8-15(19-9-18-14)21-13-7-12(17)6-5-10(13)2/h5-9,11H,4H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyVPUQNZLPYFJWQH-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.71
Rot. Bonds5

About N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide

N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109340874) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide
PubChem CID109340874
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC NameN-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(Nc2cc(Cl)ccc2C)ncn1
InChIInChI=1S/C16H19ClN4O/c1-4-11(3)20-16(22)14-8-15(19-9-18-14)21-13-7-12(17)6-5-10(13)2/h5-9,11H,4H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyVPUQNZLPYFJWQH-UHFFFAOYSA-N
XLogP3.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(5-chloro-2-methylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338945
N-butan-2-yl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109340845
N-butan-2-yl-6-[2-(4-chlorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109340810
N-butan-2-yl-6-(2-methoxy-5-methylanilino)pyrimidine-4-carboxamide
CID 109340888
N-butan-2-yl-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109340865
6-(5-chloro-2-methylanilino)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109358388
6-(5-chloro-2-methylanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348442
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
6-(4-acetamidoanilino)-N-butan-2-ylpyrimidine-4-carboxamide
CID 109340900
N-butan-2-yl-6-(5-chloro-2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109362620
N-(5-chloro-2-methylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354221

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide (CID 109340874) is N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide is CCC(C)NC(=O)c1cc(Nc2cc(Cl)ccc2C)ncn1.
What is the InChIKey of N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is VPUQNZLPYFJWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-4-11(3)20-16(22)14-8-15(19-9-18-14)21-13-7-12(17)6-5-10(13)2/h5-9,11H,4H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide?
N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-(5-chloro-2-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).