N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C23H21ClN6O2 — CID 51960663

About N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 51960663) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 51960663
• Molecular Formula: C23H21ClN6O2
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C)n2nc(C(=O)N[C@H](C(=O)NCc3ccc(Cl)cc3)c3ccccc3)nc2n1
• InChI: InChI=1S/C23H21ClN6O2/c1-14-12-15(2)30-23(26-14)28-20(29-30)22(32)27-19(17-6-4-3-5-7-17)21(31)25-13-16-8-10-18(24)11-9-16/h3-12,19H,13H2,1-2H3,(H,25,31)(H,27,32)/t19-/m0/s1
• InChIKey: PKCAMLDFJOQEMT-IBGZPJMESA-N
• XLogP: 3.18
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 51960663) is N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)N[C@H](C(=O)NCc3ccc(Cl)cc3)c3ccccc3)nc2n1.

What is the InChIKey of N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is PKCAMLDFJOQEMT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-14-12-15(2)30-23(26-14)28-20(29-30)22(32)27-19(17-6-4-3-5-7-17)21(31)25-13-16-8-10-18(24)11-9-16/h3-12,19H,13H2,1-2H3,(H,25,31)(H,27,32)/t19-/m0/s1.

What are the key properties of N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 51960663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).