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

C19H16F3N3OS — CID 19614170

IUPAC1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1C
InChIInChI=1S/C19H16F3N3OS/c1-9-3-4-11(7-10(9)2)14-8-13(19(20,21)22)15-16(23-14)25(12-5-6-12)18(27)24-17(15)26/h3-4,7-8,12H,5-6H2,1-2H3,(H,24,26,27)
InChIKeyBOIRMXJNRMQDFW-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.09
Rot. Bonds2

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

1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614170) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614170
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1C
InChIInChI=1S/C19H16F3N3OS/c1-9-3-4-11(7-10(9)2)14-8-13(19(20,21)22)15-16(23-14)25(12-5-6-12)18(27)24-17(15)26/h3-4,7-8,12H,5-6H2,1-2H3,(H,24,26,27)
InChIKeyBOIRMXJNRMQDFW-UHFFFAOYSA-N
XLogP5.09
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.09
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 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614170) is 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1C.
What is the InChIKey of 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BOIRMXJNRMQDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-9-3-4-11(7-10(9)2)14-8-13(19(20,21)22)15-16(23-14)25(12-5-6-12)18(27)24-17(15)26/h3-4,7-8,12H,5-6H2,1-2H3,(H,24,26,27).
What are the key properties of 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 391.42 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).