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

C13H14F3N3OS — CID 19614105

IUPAC1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C13H14F3N3OS/c1-3-4-5-19-10-9(11(20)18-12(19)21)8(13(14,15)16)6-7(2)17-10/h6H,3-5H2,1-2H3,(H,18,20,21)
InChIKeyOIPVCRWPSICZEL-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.58
Rot. Bonds3

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

1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614105) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614105
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C13H14F3N3OS/c1-3-4-5-19-10-9(11(20)18-12(19)21)8(13(14,15)16)6-7(2)17-10/h6H,3-5H2,1-2H3,(H,18,20,21)
InChIKeyOIPVCRWPSICZEL-UHFFFAOYSA-N
XLogP3.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.58
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-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614105) is 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21.
What is the InChIKey of 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OIPVCRWPSICZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-3-4-5-19-10-9(11(20)18-12(19)21)8(13(14,15)16)6-7(2)17-10/h6H,3-5H2,1-2H3,(H,18,20,21).
What are the key properties of 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 317.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).