(7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H21Cl2N5O2 — CID 136712927

About (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136712927) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136712927
• Molecular Formula: C26H21Cl2N5O2
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.11
• IUPAC Name: (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1
• InChI: InChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-21-10-8-20(28)9-11-21)24(33-26(31-16)29-15-30-33)18-4-12-22(13-5-18)35-14-17-2-6-19(27)7-3-17/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m1/s1
• InChIKey: OCSXRPTWWNOEKQ-XMMPIXPASA-N
• XLogP: 6.09
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136712927) is (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1.

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

The InChIKey is OCSXRPTWWNOEKQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-21-10-8-20(28)9-11-21)24(33-26(31-16)29-15-30-33)18-4-12-22(13-5-18)35-14-17-2-6-19(27)7-3-17/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m1/s1.

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

(7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136712927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).