2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide

C21H28N4O — CID 109264979

IUPAC2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H28N4O/c1-21(2,3)17-8-10-18(11-9-17)24-19(26)16-14-22-20(23-15-16)25-12-6-4-5-7-13-25/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyCEMKCKDTYMRDLX-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.41
Rot. Bonds3

About 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide

2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide (PubChem CID 109264979) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
PubChem CID109264979
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H28N4O/c1-21(2,3)17-8-10-18(11-9-17)24-19(26)16-14-22-20(23-15-16)25-12-6-4-5-7-13-25/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyCEMKCKDTYMRDLX-UHFFFAOYSA-N
XLogP4.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010
1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298783
N-(4-methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250209
N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109261675
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
N-(4-tert-butylphenyl)-5-piperidin-1-ylpyridine-2-carboxamide
CID 109182819
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109265005
N-(4-bromophenyl)-4-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108581

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide (CID 109264979) is 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide?
The InChIKey is CEMKCKDTYMRDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(2,3)17-8-10-18(11-9-17)24-19(26)16-14-22-20(23-15-16)25-12-6-4-5-7-13-25/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,26).
What are the key properties of 2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.41, 3 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-tert-butylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109264979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).