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

C20H26N4O — CID 112847686

IUPAC6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1cc(N2CCCCCC2)nc(C)n1
InChIInChI=1S/C20H26N4O/c1-3-16-10-6-7-11-17(16)23-20(25)18-14-19(22-15(2)21-18)24-12-8-4-5-9-13-24/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeyYOOUGJYQXGJZEH-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.98
Rot. Bonds4

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

6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 112847686) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
PubChem CID112847686
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1cc(N2CCCCCC2)nc(C)n1
InChIInChI=1S/C20H26N4O/c1-3-16-10-6-7-11-17(16)23-20(25)18-14-19(22-15(2)21-18)24-12-8-4-5-9-13-24/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,23,25)
InChIKeyYOOUGJYQXGJZEH-UHFFFAOYSA-N
XLogP3.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362787
6-(4-acetylpiperazin-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109367760
6-(azepan-1-yl)-N-(2-tert-butylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847694
N-(2-ethylphenyl)-6-piperidin-1-ylpyridine-2-carboxamide
CID 84573709
N-(3-chloro-2-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362803
6-(azepan-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368644
2-methyl-6-piperidin-1-yl-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109363589
4-(azepan-1-yl)-N-(2-ethylphenyl)pyridine-2-carboxamide
CID 109218647
6-chloro-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 75538748
2-methyl-6-pyrrolidin-1-yl-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109362855
6-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369680
6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
CID 112847752

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide (CID 112847686) is 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide is CCc1ccccc1NC(=O)c1cc(N2CCCCCC2)nc(C)n1.
What is the InChIKey of 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is YOOUGJYQXGJZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-16-10-6-7-11-17(16)23-20(25)18-14-19(22-15(2)21-18)24-12-8-4-5-9-13-24/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,23,25).
What are the key properties of 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).