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

C30H30FN5O4 — CID 135600740

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

N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135600740) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135600740
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H30FN5O4/c1-19-27(29(38)33-23-13-11-22(31)12-14-23)28(36-30(32-19)34-26(35-36)9-6-16-37)21-10-15-24(25(17-21)39-2)40-18-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,28,37H,6,9,16,18H2,1-2H3,(H,33,38)(H,32,34,35)
• InChIKey: UIYJZSATZDKZPU-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135600740) is N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)ccc1OCc1ccccc1.

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

The InChIKey is UIYJZSATZDKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-19-27(29(38)33-23-13-11-22(31)12-14-23)28(36-30(32-19)34-26(35-36)9-6-16-37)21-10-15-24(25(17-21)39-2)40-18-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,28,37H,6,9,16,18H2,1-2H3,(H,33,38)(H,32,34,35).

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

N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135600740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).