2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid

C21H15BrF3N5O4S — CID 170347100

About 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid

2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid (PubChem CID 170347100) has the molecular formula C21H15BrF3N5O4S and a molecular weight of 570.35 g/mol. Its IUPAC name is 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 170347100
• Molecular Formula: C21H15BrF3N5O4S
• Molecular Weight: 570.35 g/mol
• Exact Mass: 569.00
• IUPAC Name: 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid
• SMILES: CC1Cc2c([nH]c(=S)n(-c3ncc(C(=O)O)cn3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H15BrF3N5O4S/c1-9-4-12-15(8-29(9)16(31)10-2-3-14(22)13(5-10)21(23,24)25)28-20(35)30(17(12)32)19-26-6-11(7-27-19)18(33)34/h2-3,5-7,9H,4,8H2,1H3,(H,28,35)(H,33,34)
• InChIKey: GPZQZNHYAZARBJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid (CID 170347100) is 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid is CC1Cc2c([nH]c(=S)n(-c3ncc(C(=O)O)cn3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid?

The InChIKey is GPZQZNHYAZARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N5O4S/c1-9-4-12-15(8-29(9)16(31)10-2-3-14(22)13(5-10)21(23,24)25)28-20(35)30(17(12)32)19-26-6-11(7-27-19)18(33)34/h2-3,5-7,9H,4,8H2,1H3,(H,28,35)(H,33,34).

What are the key properties of 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid?

2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid has a molecular weight of 570.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 170347100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).