2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide

C17H18F2N4O — CID 109313282

IUPAC2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H18F2N4O/c18-12-6-5-7-13(19)15(12)22-16(24)14-8-9-20-17(21-14)23-10-3-1-2-4-11-23/h5-9H,1-4,10-11H2,(H,22,24)
InChIKeyWUNYWQPFQDGAQX-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.39
Rot. Bonds3

About 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109313282) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID109313282
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H18F2N4O/c18-12-6-5-7-13(19)15(12)22-16(24)14-8-9-20-17(21-14)23-10-3-1-2-4-11-23/h5-9H,1-4,10-11H2,(H,22,24)
InChIKeyWUNYWQPFQDGAQX-UHFFFAOYSA-N
XLogP3.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109310649
2-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109303109
N-(2,6-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308085
2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109313205
1-(2,6-difluorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122353062
2-(azepan-1-yl)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109313208
N-(2,6-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249520
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297596
N-(2,6-dichlorophenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302813
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297598

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide (CID 109313282) is 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1c(F)cccc1F)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is WUNYWQPFQDGAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c18-12-6-5-7-13(19)15(12)22-16(24)14-8-9-20-17(21-14)23-10-3-1-2-4-11-23/h5-9H,1-4,10-11H2,(H,22,24).
What are the key properties of 2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 3.39, 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-(2,6-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109313282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).