(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28ClN5O4 — CID 137156643

About (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137156643) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 137156643
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OCc3ccc(C)cc3)c2)c(OC)cc1Cl
• InChI: InChI=1S/C29H28ClN5O4/c1-17-8-10-19(11-9-17)15-39-21-7-5-6-20(12-21)27-26(18(2)33-29-31-16-32-35(27)29)28(36)34-23-14-24(37-3)22(30)13-25(23)38-4/h5-14,16,27H,15H2,1-4H3,(H,34,36)(H,31,32,33)/t27-/m0/s1
• InChIKey: FRVNYJPHZOQYJH-MHZLTWQESA-N
• XLogP: 5.76
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137156643) is (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OCc3ccc(C)cc3)c2)c(OC)cc1Cl.

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

The InChIKey is FRVNYJPHZOQYJH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-17-8-10-19(11-9-17)15-39-21-7-5-6-20(12-21)27-26(18(2)33-29-31-16-32-35(27)29)28(36)34-23-14-24(37-3)22(30)13-25(23)38-4/h5-14,16,27H,15H2,1-4H3,(H,34,36)(H,31,32,33)/t27-/m0/s1.

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

(7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137156643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).