N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide

C17H21ClN4O — CID 109306057

IUPACN-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1nccc(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-12(2)7-9-19-17-20-10-8-15(22-17)16(23)21-11-13-3-5-14(18)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyJQJUMBXDABLTNK-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.52
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide

N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109306057) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109306057
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1nccc(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-12(2)7-9-19-17-20-10-8-15(22-17)16(23)21-11-13-3-5-14(18)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyJQJUMBXDABLTNK-UHFFFAOYSA-N
XLogP3.52
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(pentylamino)pyrimidine-4-carboxamide
CID 109306058
N-[(4-chlorophenyl)methyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109329037
2-[(4-chlorophenyl)methylamino]-N-propylpyrimidine-4-carboxamide
CID 109294953
N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311741
N-(3-methylbutyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307488
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109257600
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109305403
2-(3-methylbutylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307058
N-butyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109296575
N-(furan-2-ylmethyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109303470
N-(5-chloro-2-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311775
2-(3-methylbutylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307886

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109306057) is N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is CC(C)CCNc1nccc(C(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is JQJUMBXDABLTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12(2)7-9-19-17-20-10-8-15(22-17)16(23)21-11-13-3-5-14(18)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109306057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).