1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C13H15F2N3OS — CID 29090538

IUPAC1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C)nc21
InChIInChI=1S/C13H15F2N3OS/c1-4-7(3)18-11-9(12(19)17-13(18)20)8(10(14)15)5-6(2)16-11/h5,7,10H,4H2,1-3H3,(H,17,19,20)/t7-/m0/s1
InChIKeyPMZDALLIRGMKPO-ZETCQYMHSA-N
MW299.35 g/mol
LogP3.67
Rot. Bonds3

About 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090538) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090538
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C)nc21
InChIInChI=1S/C13H15F2N3OS/c1-4-7(3)18-11-9(12(19)17-13(18)20)8(10(14)15)5-6(2)16-11/h5,7,10H,4H2,1-3H3,(H,17,19,20)/t7-/m0/s1
InChIKeyPMZDALLIRGMKPO-ZETCQYMHSA-N
XLogP3.67
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090374
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096239
1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 44823590
7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090535
7-(4-bromophenyl)-1-butan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823560
1-[(2S)-butan-2-yl]-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 51854415
1-[(2S)-butan-2-yl]-7-(4-ethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 51854426
5-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090648
1-[(2R)-butan-2-yl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090549
1-[(2R)-butan-2-yl]-7-(1-methylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096137
1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823570
5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096285

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090538) is 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C)nc21.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PMZDALLIRGMKPO-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-4-7(3)18-11-9(12(19)17-13(18)20)8(10(14)15)5-6(2)16-11/h5,7,10H,4H2,1-3H3,(H,17,19,20)/t7-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 299.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-(difluoromethyl)-7-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).