propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H24BrClN4O4 — CID 1195006

About propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1195006) has the molecular formula C24H24BrClN4O4 and a molecular weight of 547.84 g/mol. Its IUPAC name is propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1195006
• Molecular Formula: C24H24BrClN4O4
• Molecular Weight: 547.84 g/mol
• Exact Mass: 546.07
• IUPAC Name: propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H24BrClN4O4/c1-13(2)34-23(31)20-14(3)29-24-27-12-28-30(24)21(20)16-9-17(25)22(19(10-16)32-4)33-11-15-7-5-6-8-18(15)26/h5-10,12-13,21H,11H2,1-4H3,(H,27,28,29)/t21-/m1/s1
• InChIKey: ANDHSJHTBZVAPN-OAQYLSRUSA-N
• XLogP: 5.52
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.84
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1195006) is propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ANDHSJHTBZVAPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24BrClN4O4/c1-13(2)34-23(31)20-14(3)29-24-27-12-28-30(24)21(20)16-9-17(25)22(19(10-16)32-4)33-11-15-7-5-6-8-18(15)26/h5-10,12-13,21H,11H2,1-4H3,(H,27,28,29)/t21-/m1/s1.

What are the key properties of propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 547.84 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (7R)-7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1195006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).