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

C15H9BrF3N3OS — CID 29090271

IUPAC7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21
InChIInChI=1S/C15H9BrF3N3OS/c1-22-12-11(13(23)21-14(22)24)9(15(17,18)19)6-10(20-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,21,23,24)
InChIKeyXAALFJBPHWTPGX-UHFFFAOYSA-N
MW416.22 g/mol
LogP4.44
Rot. Bonds1

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

7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090271) has the molecular formula C15H9BrF3N3OS and a molecular weight of 416.22 g/mol. Its IUPAC name is 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090271
Molecular FormulaC15H9BrF3N3OS
Molecular Weight416.22 g/mol
Exact Mass414.96
IUPAC Name7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21
InChIInChI=1S/C15H9BrF3N3OS/c1-22-12-11(13(23)21-14(22)24)9(15(17,18)19)6-10(20-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,21,23,24)
InChIKeyXAALFJBPHWTPGX-UHFFFAOYSA-N
XLogP4.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090271) is 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21.
What is the InChIKey of 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XAALFJBPHWTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3OS/c1-22-12-11(13(23)21-14(22)24)9(15(17,18)19)6-10(20-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,21,23,24).
What are the key properties of 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 416.22 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).