7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C18H15BrF3N3OS — CID 44823560

About 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 44823560) has the molecular formula C18H15BrF3N3OS and a molecular weight of 458.30 g/mol. Its IUPAC name is 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 44823560
• Molecular Formula: C18H15BrF3N3OS
• Molecular Weight: 458.30 g/mol
• Exact Mass: 457.01
• IUPAC Name: 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: CCC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21
• InChI: InChI=1S/C18H15BrF3N3OS/c1-3-9(2)25-15-14(16(26)24-17(25)27)12(18(20,21)22)8-13(23-15)10-4-6-11(19)7-5-10/h4-9H,3H2,1-2H3,(H,24,26,27)
• InChIKey: XNGRXJWPPWQJDF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 50.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.30
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 44823560) is 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21.

What is the InChIKey of 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is XNGRXJWPPWQJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3OS/c1-3-9(2)25-15-14(16(26)24-17(25)27)12(18(20,21)22)8-13(23-15)10-4-6-11(19)7-5-10/h4-9H,3H2,1-2H3,(H,24,26,27).

What are the key properties of 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 458.30 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44823560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).