2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135609108) has the molecular formula C23H24IN5O3 and a molecular weight of 545.38 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135609108
Molecular Formula	C23H24IN5O3
Molecular Weight	545.38 g/mol
Exact Mass	545.09
IUPAC Name	2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	COc1ccccc1C1C(C(=O)Nc2ccc(I)cc2)=C(C)Nc2nc(CCCO)nn21
InChI	InChI=1S/C23H24IN5O3/c1-14-20(22(31)26-16-11-9-15(24)10-12-16)21(17-6-3-4-7-18(17)32-2)29-23(25-14)27-19(28-29)8-5-13-30/h3-4,6-7,9-12,21,30H,5,8,13H2,1-2H3,(H,26,31)(H,25,27,28)
InChIKey	NFTQVUFAUPISEN-UHFFFAOYSA-N
XLogP	3.74
TPSA	101.30 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135609108) is 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1C1C(C(=O)Nc2ccc(I)cc2)=C(C)Nc2nc(CCCO)nn21.

What is the InChIKey of 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is NFTQVUFAUPISEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O3/c1-14-20(22(31)26-16-11-9-15(24)10-12-16)21(17-6-3-4-7-18(17)32-2)29-23(25-14)27-19(28-29)8-5-13-30/h3-4,6-7,9-12,21,30H,5,8,13H2,1-2H3,(H,26,31)(H,25,27,28).

What are the key properties of 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 545.38 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135609108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).