2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide

C18H22N4O — CID 109303801

IUPAC2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C18H22N4O/c23-17(20-14-15-8-4-3-5-9-15)16-10-11-19-18(21-16)22-12-6-1-2-7-13-22/h3-5,8-11H,1-2,6-7,12-14H2,(H,20,23)
InChIKeyHRKJWIWKQOLBDF-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.79
Rot. Bonds4

About 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide (PubChem CID 109303801) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
PubChem CID109303801
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C18H22N4O/c23-17(20-14-15-8-4-3-5-9-15)16-10-11-19-18(21-16)22-12-6-1-2-7-13-22/h3-5,8-11H,1-2,6-7,12-14H2,(H,20,23)
InChIKeyHRKJWIWKQOLBDF-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid
CID 119353448
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297498
N-[(4-methoxyphenyl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298248
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109307879
2-(azepan-1-yl)-N-benzyl-N-methylpyrimidine-4-carboxamide
CID 109305153
4-amino-N-benzyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53143942
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
N-benzyl-6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109327241
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297617

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide (CID 109303801) is 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide is O=C(NCc1ccccc1)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide?
The InChIKey is HRKJWIWKQOLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-17(20-14-15-8-4-3-5-9-15)16-10-11-19-18(21-16)22-12-6-1-2-7-13-22/h3-5,8-11H,1-2,6-7,12-14H2,(H,20,23).
What are the key properties of 2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.79, 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-benzylpyrimidine-4-carboxamide is sourced from PubChem (CID 109303801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).