N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide

C16H19ClN4O — CID 109340116

IUPACN-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2cccc(Cl)c2C)ncn1
InChIInChI=1S/C16H19ClN4O/c1-3-4-8-18-16(22)14-9-15(20-10-19-14)21-13-7-5-6-12(17)11(13)2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyXDQJGAVEYCRALV-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.71
Rot. Bonds6

About N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide

N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109340116) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
PubChem CID109340116
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC NameN-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2cccc(Cl)c2C)ncn1
InChIInChI=1S/C16H19ClN4O/c1-3-4-8-18-16(22)14-9-15(20-10-19-14)21-13-7-5-6-12(17)11(13)2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyXDQJGAVEYCRALV-UHFFFAOYSA-N
XLogP3.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloro-2-methylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350591
6-(butylamino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109339923
N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109353885
6-(3-chloro-2-methylanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109346387
N-butyl-2-(3-chloro-2-methylanilino)-6-methylpyrimidine-4-carboxamide
CID 109320719
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
6-(2,6-dimethylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354537
N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109340028
N-[(2-chlorophenyl)methyl]-6-(2,3-dimethylanilino)pyrimidine-4-carboxamide
CID 109348624
N-(3-acetylphenyl)-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109358316
6-(2,3-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344397
N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109340173

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide (CID 109340116) is N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(Nc2cccc(Cl)c2C)ncn1.
What is the InChIKey of N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is XDQJGAVEYCRALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-3-4-8-18-16(22)14-9-15(20-10-19-14)21-13-7-5-6-12(17)11(13)2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).