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

C27H24ClN5O2 — CID 136712937

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

(7R)-N-benzyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136712937) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is (7R)-N-benzyl-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-benzyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136712937
• Molecular Formula: C27H24ClN5O2
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.16
• IUPAC Name: (7R)-N-benzyl-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)NCc2ccccc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1
• InChI: InChI=1S/C27H24ClN5O2/c1-18-24(26(34)29-15-19-5-3-2-4-6-19)25(33-27(32-18)30-17-31-33)21-9-13-23(14-10-21)35-16-20-7-11-22(28)12-8-20/h2-14,17,25H,15-16H2,1H3,(H,29,34)(H,30,31,32)/t25-/m1/s1
• InChIKey: QHXPCFZNEPGERT-RUZDIDTESA-N
• XLogP: 5.12
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-N-benzyl-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-benzyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136712937) is (7R)-N-benzyl-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-benzyl-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-benzyl-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)NCc2ccccc2)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)n2ncnc2N1.

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

The InChIKey is QHXPCFZNEPGERT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-18-24(26(34)29-15-19-5-3-2-4-6-19)25(33-27(32-18)30-17-31-33)21-9-13-23(14-10-21)35-16-20-7-11-22(28)12-8-20/h2-14,17,25H,15-16H2,1H3,(H,29,34)(H,30,31,32)/t25-/m1/s1.

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

(7R)-N-benzyl-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 485.98 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-benzyl-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 136712937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).