2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide

C18H21FN4O — CID 109256918

IUPAC2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1F)c1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C18H21FN4O/c19-16-8-4-3-7-14(16)11-20-17(24)15-12-21-18(22-13-15)23-9-5-1-2-6-10-23/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,24)
InChIKeyAXHXTZARZUTEHE-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.93
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide

2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 109256918) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID109256918
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1F)c1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C18H21FN4O/c19-16-8-4-3-7-14(16)11-20-17(24)15-12-21-18(22-13-15)23-9-5-1-2-6-10-23/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,24)
InChIKeyAXHXTZARZUTEHE-UHFFFAOYSA-N
XLogP2.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-acetylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109254745
N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109256979
N-(2,6-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249520
2-(4-acetylpiperazin-1-yl)-N-[2-(2-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109254758
N-[(2-fluorophenyl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102853
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257408
N-[(2-fluorophenyl)methyl]-5-(4-pyrrolidin-1-ylanilino)pyridine-3-carboxamide
CID 109233382
2-(benzylamino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255377
2-anilino-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256919
N-[(2-chlorophenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108739
azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109257044

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide (CID 109256918) is 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide is O=C(NCc1ccccc1F)c1cnc(N2CCCCCC2)nc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is AXHXTZARZUTEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-16-8-4-3-7-14(16)11-20-17(24)15-12-21-18(22-13-15)23-9-5-1-2-6-10-23/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,24).
What are the key properties of 2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.93, 4 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-fluorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109256918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).