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

C18H21FN4O — CID 109305661

IUPAC2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C18H21FN4O/c19-15-7-5-14(6-8-15)13-21-17(24)16-9-10-20-18(22-16)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2,(H,21,24)
InChIKeySVPFBUYFGXQLQR-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.93
Rot. Bonds4

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

2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109305661) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109305661
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C18H21FN4O/c19-15-7-5-14(6-8-15)13-21-17(24)16-9-10-20-18(22-16)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2,(H,21,24)
InChIKeySVPFBUYFGXQLQR-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

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Related Compounds

2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
N-[2-(4-fluorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297501
4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid
CID 119353448
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298973
N-[(4-methoxyphenyl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298248
2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109313205
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
4-fluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967226
N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 166191278
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302036
2-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109302376
N-[(4-methylphenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298970

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide (CID 109305661) is 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide is O=C(NCc1ccc(F)cc1)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is SVPFBUYFGXQLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-15-7-5-14(6-8-15)13-21-17(24)16-9-10-20-18(22-16)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2,(H,21,24).
What are the key properties of 2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-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-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109305661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).