2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide

C21H28N4O — CID 109334362

IUPAC2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(C)nc(N2CCCCCC2)n1
InChIInChI=1S/C21H28N4O/c1-4-17-11-9-10-15(2)19(17)24-20(26)18-14-16(3)22-21(23-18)25-12-7-5-6-8-13-25/h9-11,14H,4-8,12-13H2,1-3H3,(H,24,26)
InChIKeyLLSWUDHMALRARO-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.29
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109334362) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109334362
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(C)nc(N2CCCCCC2)n1
InChIInChI=1S/C21H28N4O/c1-4-17-11-9-10-15(2)19(17)24-20(26)18-14-16(3)22-21(23-18)25-12-7-5-6-8-13-25/h9-11,14H,4-8,12-13H2,1-3H3,(H,24,26)
InChIKeyLLSWUDHMALRARO-UHFFFAOYSA-N
XLogP4.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-diethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322349
2-(4-acetylpiperazin-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109326608
N-(2-ethyl-6-methylphenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324269
N-(2-ethyl-6-methylphenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909511
6-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)pyridazine-3-carboxamide
CID 109126367
6-methyl-N-(3-methylphenyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322331
N-(2,6-dichlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326134
N-(2-ethyl-6-methylphenyl)-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109182066
N-(4-chloro-2-methylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322360
N-(2-ethyl-6-methylphenyl)-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318967
2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334370
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide (CID 109334362) is 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide is CCc1cccc(C)c1NC(=O)c1cc(C)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is LLSWUDHMALRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-17-11-9-10-15(2)19(17)24-20(26)18-14-16(3)22-21(23-18)25-12-7-5-6-8-13-25/h9-11,14H,4-8,12-13H2,1-3H3,(H,24,26).
What are the key properties of 2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.29, 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-ethyl-6-methylphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109334362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).