6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H13F2N3OS — CID 24924804

IUPAC6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C14H13F2N3OS/c15-9-1-2-11(16)8(5-9)6-19-4-3-12-10(7-19)13(20)18-14(21)17-12/h1-2,5H,3-4,6-7H2,(H2,17,18,20,21)
InChIKeyUCDDLFIADIPHFH-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.27
Rot. Bonds2

About 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924804) has the molecular formula C14H13F2N3OS and a molecular weight of 309.34 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924804
Molecular FormulaC14H13F2N3OS
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C14H13F2N3OS/c15-9-1-2-11(16)8(5-9)6-19-4-3-12-10(7-19)13(20)18-14(21)17-12/h1-2,5H,3-4,6-7H2,(H2,17,18,20,21)
InChIKeyUCDDLFIADIPHFH-UHFFFAOYSA-N
XLogP2.27
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932450
6-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921934
2-sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921850
6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24908017
6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24922585
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
2-sulfanylidene-6-[(2,4,6-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924531
6-[(6-bromo-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921178
6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920170
6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920380

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924804) is 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(F)ccc1F)CC2.
What is the InChIKey of 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UCDDLFIADIPHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3OS/c15-9-1-2-11(16)8(5-9)6-19-4-3-12-10(7-19)13(20)18-14(21)17-12/h1-2,5H,3-4,6-7H2,(H2,17,18,20,21).
What are the key properties of 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 309.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).