N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

About N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 50927793) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name	N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
PubChem CID	50927793
Molecular Formula	C20H17ClN6O3
Molecular Weight	424.85 g/mol
Exact Mass	424.11
IUPAC Name	N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILES	COc1ccc(-c2cc3nn(CC(=O)Nc4cccnc4Cl)c(=O)n3c(C)n2)cc1
InChI	InChI=1S/C20H17ClN6O3/c1-12-23-16(13-5-7-14(30-2)8-6-13)10-17-25-26(20(29)27(12)17)11-18(28)24-15-4-3-9-22-19(15)21/h3-10H,11H2,1-2H3,(H,24,28)
InChIKey	YWNGZRCZCWRWIN-UHFFFAOYSA-N
XLogP	2.56
TPSA	103.41 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.85
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 50927793) is N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(-c2cc3nn(CC(=O)Nc4cccnc4Cl)c(=O)n3c(C)n2)cc1.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is YWNGZRCZCWRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c1-12-23-16(13-5-7-14(30-2)8-6-13)10-17-25-26(20(29)27(12)17)11-18(28)24-15-4-3-9-22-19(15)21/h3-10H,11H2,1-2H3,(H,24,28).

What are the key properties of N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 424.85 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 50927793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).