2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide

C19H24N4O3 — CID 109265005

IUPAC2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1OC
InChIInChI=1S/C19H24N4O3/c1-25-16-8-7-15(11-17(16)26-2)22-18(24)14-12-20-19(21-13-14)23-9-5-3-4-6-10-23/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,22,24)
InChIKeyMIQDQEGXPAWPAU-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.13
Rot. Bonds5

About 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide

2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 109265005) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID109265005
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1OC
InChIInChI=1S/C19H24N4O3/c1-25-16-8-7-15(11-17(16)26-2)22-18(24)14-12-20-19(21-13-14)23-9-5-3-4-6-10-23/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,22,24)
InChIKeyMIQDQEGXPAWPAU-UHFFFAOYSA-N
XLogP3.13
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250209
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
N-(2,5-dimethoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250215
N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226574
N-(3,5-dimethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959323
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014
5-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109289360
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250135
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109264979

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide (CID 109265005) is 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1OC.
What is the InChIKey of 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is MIQDQEGXPAWPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-25-16-8-7-15(11-17(16)26-2)22-18(24)14-12-20-19(21-13-14)23-9-5-3-4-6-10-23/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,22,24).
What are the key properties of 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109265005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).