N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide

C16H19FN4O — CID 109296526

IUPACN-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O/c1-2-3-9-18-15(22)14-8-10-19-16(21-14)20-11-12-4-6-13(17)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyXAFHHIXUBVZGMI-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.76
Rot. Bonds7

About N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide

N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109296526) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109296526
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC NameN-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1ccnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O/c1-2-3-9-18-15(22)14-8-10-19-16(21-14)20-11-12-4-6-13(17)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyXAFHHIXUBVZGMI-UHFFFAOYSA-N
XLogP2.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.76
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

N-[2-(4-fluorophenyl)ethyl]-2-(propylamino)pyrimidine-4-carboxamide
CID 109294765
2-[(4-chlorophenyl)methylamino]-N-propylpyrimidine-4-carboxamide
CID 109294953
2-[(4-fluorophenyl)methylamino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109305508
N-butyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109296575
2-[(4-fluorophenyl)methylamino]-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109305509
2-[(4-methoxyphenyl)methylamino]-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300175
2-N-butyl-4-N-[(4-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109079398
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
N-butyl-2-(2,6-difluoroanilino)pyrimidine-4-carboxamide
CID 109296690
N-[(4-chlorophenyl)methyl]-2-(pentylamino)pyrimidine-4-carboxamide
CID 109306058
2-[(4-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109305502
N-[2-(4-fluorophenyl)ethyl]-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299633

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide (CID 109296526) is N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide is CCCCNC(=O)c1ccnc(NCc2ccc(F)cc2)n1.
What is the InChIKey of N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is XAFHHIXUBVZGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-2-3-9-18-15(22)14-8-10-19-16(21-14)20-11-12-4-6-13(17)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide?
N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 302.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109296526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).