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

C29H28ClN5O4 — CID 135578873

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

N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135578873) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135578873
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccc(OCc3cccc(C)c3)cc2)c(OC)cc1Cl
• InChI: InChI=1S/C29H28ClN5O4/c1-17-6-5-7-19(12-17)15-39-21-10-8-20(9-11-21)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)
• InChIKey: DZBWZJXYLTWAEZ-UHFFFAOYSA-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 N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135578873) is N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccc(OCc3cccc(C)c3)cc2)c(OC)cc1Cl.

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

The InChIKey is DZBWZJXYLTWAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-17-6-5-7-19(12-17)15-39-21-10-8-20(9-11-21)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).

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

N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-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 N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135578873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).