2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide

C17H19FN4O — CID 109313205

IUPAC2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H19FN4O/c18-13-5-7-14(8-6-13)20-16(23)15-9-10-19-17(21-15)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12H2,(H,20,23)
InChIKeySEXUBEOTHVAOIB-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.25
Rot. Bonds3

About 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109313205) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID109313205
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H19FN4O/c18-13-5-7-14(8-6-13)20-16(23)15-9-10-19-17(21-15)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12H2,(H,20,23)
InChIKeySEXUBEOTHVAOIB-UHFFFAOYSA-N
XLogP3.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109313208
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297598
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109313282
N-(4-fluorophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321642
N-[2-(4-fluorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297501
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297617
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302142
2-(4-methylpiperazin-1-yl)-N-phenylpyrimidine-4-carboxamide
CID 109302090

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide (CID 109313205) is 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(F)cc1)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is SEXUBEOTHVAOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-13-5-7-14(8-6-13)20-16(23)15-9-10-19-17(21-15)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12H2,(H,20,23).
What are the key properties of 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 314.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109313205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).