3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C18H14ClN5O+2 — CID 58023804

IUPAC3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(Nc1cc[nH+]cn1)c1[nH]c(-c2ccc(Cl)cc2)[n+]2ccccc12
InChIInChI=1S/C18H12ClN5O/c19-13-6-4-12(5-7-13)17-23-16(14-3-1-2-10-24(14)17)18(25)22-15-8-9-20-11-21-15/h1-11H,(H,20,21,22,25)/p+2
InChIKeyHPYULWLZAIXALD-UHFFFAOYSA-P
MW351.80 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023804) has the molecular formula C18H14ClN5O+2 and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023804
Molecular FormulaC18H14ClN5O+2
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(Nc1cc[nH+]cn1)c1[nH]c(-c2ccc(Cl)cc2)[n+]2ccccc12
InChIInChI=1S/C18H12ClN5O/c19-13-6-4-12(5-7-13)17-23-16(14-3-1-2-10-24(14)17)18(25)22-15-8-9-20-11-21-15/h1-11H,(H,20,21,22,25)/p+2
InChIKeyHPYULWLZAIXALD-UHFFFAOYSA-P
XLogP2.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023804) is 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(Nc1cc[nH+]cn1)c1[nH]c(-c2ccc(Cl)cc2)[n+]2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is HPYULWLZAIXALD-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H12ClN5O/c19-13-6-4-12(5-7-13)17-23-16(14-3-1-2-10-24(14)17)18(25)22-15-8-9-20-11-21-15/h1-11H,(H,20,21,22,25)/p+2.
What are the key properties of 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 351.80 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).