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

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

2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135609115) has the molecular formula C21H22IN5O3 and a molecular weight of 519.34 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135609115
Molecular Formula	C21H22IN5O3
Molecular Weight	519.34 g/mol
Exact Mass	519.08
IUPAC Name	2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CC1=C(C(=O)Nc2ccc(I)cc2)C(c2ccc(C)o2)n2nc(CCCO)nc2N1
InChI	InChI=1S/C21H22IN5O3/c1-12-5-10-16(30-12)19-18(20(29)24-15-8-6-14(22)7-9-15)13(2)23-21-25-17(4-3-11-28)26-27(19)21/h5-10,19,28H,3-4,11H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKey	CPXWQSOZCXILLE-UHFFFAOYSA-N
XLogP	3.64
TPSA	105.21 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.34
LogP ≤ 5	3.64
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)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135609115) is 2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-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)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(I)cc2)C(c2ccc(C)o2)n2nc(CCCO)nc2N1.

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

The InChIKey is CPXWQSOZCXILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN5O3/c1-12-5-10-16(30-12)19-18(20(29)24-15-8-6-14(22)7-9-15)13(2)23-21-25-17(4-3-11-28)26-27(19)21/h5-10,19,28H,3-4,11H2,1-2H3,(H,24,29)(H,23,25,26).

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

2-(3-hydroxypropyl)-N-(4-iodophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 519.34 g/mol, XLogP of 3.64, 6 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)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135609115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).