N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide

C15H19ClN4O2 — CID 13250670

IUPACN-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide
SMILESCC(C)C1(C)N=C(c2ncccc2C(=O)NCCCl)NC1=O
InChIInChI=1S/C15H19ClN4O2/c1-9(2)15(3)14(22)19-12(20-15)11-10(5-4-7-17-11)13(21)18-8-6-16/h4-5,7,9H,6,8H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyCSDOQOBZHLRURJ-UHFFFAOYSA-N
MW322.80 g/mol
LogP1.34
Rot. Bonds5

About N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide

N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide (PubChem CID 13250670) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide
PubChem CID13250670
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC NameN-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide
SMILESCC(C)C1(C)N=C(c2ncccc2C(=O)NCCCl)NC1=O
InChIInChI=1S/C15H19ClN4O2/c1-9(2)15(3)14(22)19-12(20-15)11-10(5-4-7-17-11)13(21)18-8-6-16/h4-5,7,9H,6,8H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyCSDOQOBZHLRURJ-UHFFFAOYSA-N
XLogP1.34
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide (CID 13250670) is N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide is CC(C)C1(C)N=C(c2ncccc2C(=O)NCCCl)NC1=O.
What is the InChIKey of N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide?
The InChIKey is CSDOQOBZHLRURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-9(2)15(3)14(22)19-12(20-15)11-10(5-4-7-17-11)13(21)18-8-6-16/h4-5,7,9H,6,8H2,1-3H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide?
N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide has a molecular weight of 322.80 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 13250670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).