2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide

C24H26N4O — CID 109265025

IUPAC2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide
SMILESO=C(c1cnc(N2CCCCCC2)nc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N4O/c29-23(21-17-25-24(26-18-21)27-15-9-1-2-10-16-27)28(22-13-7-4-8-14-22)19-20-11-5-3-6-12-20/h3-8,11-14,17-18H,1-2,9-10,15-16,19H2
InChIKeyNISLCLQMUPQZSE-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.70
Rot. Bonds5

About 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide

2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 109265025) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide
PubChem CID109265025
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide
SMILESO=C(c1cnc(N2CCCCCC2)nc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N4O/c29-23(21-17-25-24(26-18-21)27-15-9-1-2-10-16-27)28(22-13-7-4-8-14-22)19-20-11-5-3-6-12-20/h3-8,11-14,17-18H,1-2,9-10,15-16,19H2
InChIKeyNISLCLQMUPQZSE-UHFFFAOYSA-N
XLogP4.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
CID 109264971
N-benzyl-N-ethyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250116
N-benzyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249433
N-benzyl-6-morpholin-4-yl-N-phenylpyridine-3-carboxamide
CID 109153444
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylpyrimidine-5-carboxamide
CID 109261095
N-ethyl-2-(4-formylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 109254527
N-benzyl-N-phenyl-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081326
N-benzyl-N-phenyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990448
1-benzyl-N-(4-fluorophenyl)-2-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
CID 90921112
N-benzyl-2-oxo-N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108528253
2-(4-acetylpiperazin-1-yl)-N-benzyl-N-ethylpyrimidine-5-carboxamide
CID 109254752
N-benzyl-N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109256640

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide (CID 109265025) is 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide is O=C(c1cnc(N2CCCCCC2)nc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is NISLCLQMUPQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c29-23(21-17-25-24(26-18-21)27-15-9-1-2-10-16-27)28(22-13-7-4-8-14-22)19-20-11-5-3-6-12-20/h3-8,11-14,17-18H,1-2,9-10,15-16,19H2.
What are the key properties of 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 109265025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).