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

C28H26ClN5O3 — CID 136824214

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

(7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136824214) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136824214
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H26ClN5O3/c1-18-24(27(35)30-15-19-7-4-3-5-8-19)25(34-28(33-18)31-17-32-34)22-9-6-10-23(36-2)26(22)37-16-20-11-13-21(29)14-12-20/h3-14,17,25H,15-16H2,1-2H3,(H,30,35)(H,31,32,33)/t25-/m0/s1
• InChIKey: ORKBAOGBJQDWKM-VWLOTQADSA-N
• XLogP: 5.12
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136824214) is (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1OCc1ccc(Cl)cc1.

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

The InChIKey is ORKBAOGBJQDWKM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-18-24(27(35)30-15-19-7-4-3-5-8-19)25(34-28(33-18)31-17-32-34)22-9-6-10-23(36-2)26(22)37-16-20-11-13-21(29)14-12-20/h3-14,17,25H,15-16H2,1-2H3,(H,30,35)(H,31,32,33)/t25-/m0/s1.

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

(7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-benzyl-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136824214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).