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

C23H25N5O4 — CID 135882585

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

(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135882585) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135882585
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C23H25N5O4/c1-14-20(22(31)25-17-6-3-4-7-18(17)32-2)21(15-9-11-16(30)12-10-15)28-23(24-14)26-19(27-28)8-5-13-29/h3-4,6-7,9-12,21,29-30H,5,8,13H2,1-2H3,(H,25,31)(H,24,26,27)/t21-/m0/s1
• InChIKey: YNNOFDLJUSZSFF-NRFANRHFSA-N
• XLogP: 2.84
• TPSA: 121.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135882585) is (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccc(O)cc1.

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

The InChIKey is YNNOFDLJUSZSFF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14-20(22(31)25-17-6-3-4-7-18(17)32-2)21(15-9-11-16(30)12-10-15)28-23(24-14)26-19(27-28)8-5-13-29/h3-4,6-7,9-12,21,29-30H,5,8,13H2,1-2H3,(H,25,31)(H,24,26,27)/t21-/m0/s1.

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

(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135882585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).