N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide

C17H21ClN4O — CID 109257600

IUPACN-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
SMILESCC(C)CCNc1ncc(C(=O)NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H21ClN4O/c1-12(2)7-8-19-17-21-10-14(11-22-17)16(23)20-9-13-3-5-15(18)6-4-13/h3-6,10-12H,7-9H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyZUQILVPISOBKLL-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.52
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide (PubChem CID 109257600) 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-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
PubChem CID109257600
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
SMILESCC(C)CCNc1ncc(C(=O)NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H21ClN4O/c1-12(2)7-8-19-17-21-10-14(11-22-17)16(23)20-9-13-3-5-15(18)6-4-13/h3-6,10-12H,7-9H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyZUQILVPISOBKLL-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-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109306057
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109256911
N-[(4-chlorophenyl)methyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109329037
2-(4-chloroanilino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257635
2-[2-(4-chlorophenyl)ethylamino]-N-propylpyrimidine-5-carboxamide
CID 109246522
N-(3-methylbutyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259527
N-(4-ethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109263536
2-(3-methylbutylamino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109263625
N-benzyl-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109155596
2-(butylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109248261

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide (CID 109257600) is N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide is CC(C)CCNc1ncc(C(=O)NCc2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
The InChIKey is ZUQILVPISOBKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12(2)7-8-19-17-21-10-14(11-22-17)16(23)20-9-13-3-5-15(18)6-4-13/h3-6,10-12H,7-9H2,1-2H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-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-5-carboxamide is sourced from PubChem (CID 109257600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).