(4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H22BrN3O3S — CID 59415041

About (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

(4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415041) has the molecular formula C26H22BrN3O3S and a molecular weight of 536.45 g/mol. Its IUPAC name is (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59415041
• Molecular Formula: C26H22BrN3O3S
• Molecular Weight: 536.45 g/mol
• Exact Mass: 535.06
• IUPAC Name: (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1nc2c(c(=O)n1C(c1ccccc1)c1cccs1)CCN(C(=O)Oc1ccc(Br)cc1)C2
• InChI: InChI=1S/C26H22BrN3O3S/c1-17-28-22-16-29(26(32)33-20-11-9-19(27)10-12-20)14-13-21(22)25(31)30(17)24(23-8-5-15-34-23)18-6-3-2-4-7-18/h2-12,15,24H,13-14,16H2,1H3
• InChIKey: YANCUDGWKYAFSC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415041) is (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1cccs1)CCN(C(=O)Oc1ccc(Br)cc1)C2.

What is the InChIKey of (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is YANCUDGWKYAFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3S/c1-17-28-22-16-29(26(32)33-20-11-9-19(27)10-12-20)14-13-21(22)25(31)30(17)24(23-8-5-15-34-23)18-6-3-2-4-7-18/h2-12,15,24H,13-14,16H2,1H3.

What are the key properties of (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

(4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 536.45 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl) 2-methyl-4-oxo-3-[phenyl(thiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).