2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide

C18H26N6O — CID 71689441

IUPAC2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCCn2ccnc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H26N6O/c1-15-13-16(17(25)20-7-6-9-23-12-8-19-14-23)22-18(21-15)24-10-4-2-3-5-11-24/h8,12-14H,2-7,9-11H2,1H3,(H,20,25)
InChIKeyNEJMHGXUQMQBOH-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.18
Rot. Bonds6

About 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 71689441) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide
PubChem CID71689441
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCCn2ccnc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C18H26N6O/c1-15-13-16(17(25)20-7-6-9-23-12-8-19-14-23)22-18(21-15)24-10-4-2-3-5-11-24/h8,12-14H,2-7,9-11H2,1H3,(H,20,25)
InChIKeyNEJMHGXUQMQBOH-UHFFFAOYSA-N
XLogP2.18
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47447578
N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322300
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 30403008
2-(azepan-1-yl)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330747
5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 78780901
N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321602
2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109334319
N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 47558539
6-methyl-2-piperidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidine-4-carboxamide
CID 91947442
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107022178
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
N,N-diethyl-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321600

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide (CID 71689441) is 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCCn2ccnc2)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is NEJMHGXUQMQBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-15-13-16(17(25)20-7-6-9-23-12-8-19-14-23)22-18(21-15)24-10-4-2-3-5-11-24/h8,12-14H,2-7,9-11H2,1H3,(H,20,25).
What are the key properties of 2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.18, 6 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-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 71689441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).