methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H23BrN4O4 — CID 1195011

About methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1195011) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1195011
• Molecular Formula: C23H23BrN4O4
• Molecular Weight: 499.37 g/mol
• Exact Mass: 498.09
• IUPAC Name: methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C23H23BrN4O4/c1-13-5-7-15(8-6-13)11-32-21-17(24)9-16(10-18(21)30-3)20-19(22(29)31-4)14(2)27-23-25-12-26-28(20)23/h5-10,12,20H,11H2,1-4H3,(H,25,26,27)/t20-/m1/s1
• InChIKey: DHFJFKZTMAWHEE-HXUWFJFHSA-N
• XLogP: 4.40
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1195011) is methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1.

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

The InChIKey is DHFJFKZTMAWHEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-13-5-7-15(8-6-13)11-32-21-17(24)9-16(10-18(21)30-3)20-19(22(29)31-4)14(2)27-23-25-12-26-28(20)23/h5-10,12,20H,11H2,1-4H3,(H,25,26,27)/t20-/m1/s1.

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

methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 499.37 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1195011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).