6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide

C17H18F2N4O — CID 109355592

IUPAC6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(N2CCCCCC2)ncn1
InChIInChI=1S/C17H18F2N4O/c18-13-6-5-12(9-14(13)19)22-17(24)15-10-16(21-11-20-15)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,22,24)
InChIKeyWIWOHVSODOFURC-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.39
Rot. Bonds3

About 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide

6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109355592) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID109355592
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(N2CCCCCC2)ncn1
InChIInChI=1S/C17H18F2N4O/c18-13-6-5-12(9-14(13)19)22-17(24)15-10-16(21-11-20-15)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,22,24)
InChIKeyWIWOHVSODOFURC-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

6-(4-acetylpiperazin-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109345988
N-(3,4-difluorophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355141
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109203985
N-(3-bromophenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628640
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109355588
N-(3-acetylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628628
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109355558
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
N-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342239
N-(4-chlorophenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098855

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide (CID 109355592) is 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1cc(N2CCCCCC2)ncn1.
What is the InChIKey of 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is WIWOHVSODOFURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c18-13-6-5-12(9-14(13)19)22-17(24)15-10-16(21-11-20-15)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,22,24).
What are the key properties of 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(3,4-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 6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109355592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).