5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C15H15F2N5O2S — CID 29090754

IUPAC5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C15H15F2N5O2S/c1-21-4-3-9(20-21)10-7-8(12(16)17)11-13(18-10)22(5-6-24-2)15(25)19-14(11)23/h3-4,7,12H,5-6H2,1-2H3,(H,19,23,25)
InChIKeyHNVWWVKGZIDSGN-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.44
Rot. Bonds5

About 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090754) has the molecular formula C15H15F2N5O2S and a molecular weight of 367.38 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090754
Molecular FormulaC15H15F2N5O2S
Molecular Weight367.38 g/mol
Exact Mass367.09
IUPAC Name5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21
InChIInChI=1S/C15H15F2N5O2S/c1-21-4-3-9(20-21)10-7-8(12(16)17)11-13(18-10)22(5-6-24-2)15(25)19-14(11)23/h3-4,7,12H,5-6H2,1-2H3,(H,19,23,25)
InChIKeyHNVWWVKGZIDSGN-UHFFFAOYSA-N
XLogP2.44
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090754) is 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccn(C)n3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HNVWWVKGZIDSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O2S/c1-21-4-3-9(20-21)10-7-8(12(16)17)11-13(18-10)22(5-6-24-2)15(25)19-14(11)23/h3-4,7,12H,5-6H2,1-2H3,(H,19,23,25).
What are the key properties of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 367.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).