N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide

C15H16ClFN4O — CID 109248164

IUPACN-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C15H16ClFN4O/c1-2-3-6-18-14(22)10-8-19-15(20-9-10)21-11-4-5-13(17)12(16)7-11/h4-5,7-9H,2-3,6H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyKCFACNMIUSBRFC-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.54
Rot. Bonds6

About N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide

N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 109248164) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID109248164
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
SMILESCCCCNC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C15H16ClFN4O/c1-2-3-6-18-14(22)10-8-19-15(20-9-10)21-11-4-5-13(17)12(16)7-11/h4-5,7-9H,2-3,6H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyKCFACNMIUSBRFC-UHFFFAOYSA-N
XLogP3.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.54
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-butyl-5-(3-chloro-4-fluoroanilino)pyridine-3-carboxamide
CID 109224461
2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263674
1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043761
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109262883
2-(3,4-difluoroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253477
N-butyl-6-(3-chloro-4-fluoroanilino)pyridazine-3-carboxamide
CID 109110889
2-(4-acetamidoanilino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109269223
2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109269075
2-(4-ethylanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263653
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266931

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide (CID 109248164) is N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide is CCCCNC(=O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is KCFACNMIUSBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-2-3-6-18-14(22)10-8-19-15(20-9-10)21-11-4-5-13(17)12(16)7-11/h4-5,7-9H,2-3,6H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide?
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 322.77 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109248164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).