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

C15H16FN3O2S — CID 24927528

IUPAC6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)ccc1F
InChIInChI=1S/C15H16FN3O2S/c1-21-13-6-9(2-3-11(13)16)7-19-5-4-12-10(8-19)14(20)18-15(22)17-12/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22)
InChIKeyZSUWUEDTGYFORH-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.14
Rot. Bonds3

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

6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24927528) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24927528
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)ccc1F
InChIInChI=1S/C15H16FN3O2S/c1-21-13-6-9(2-3-11(13)16)7-19-5-4-12-10(8-19)14(20)18-15(22)17-12/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22)
InChIKeyZSUWUEDTGYFORH-UHFFFAOYSA-N
XLogP2.14
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 5179528
1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246365
6-benzyl-1-ethyl-3-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155540181
3-benzyl-1-ethyl-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155560532
2-mercapto-3-(4-methoxybenzyl)-6-methyl-4(3H)-pyrimidinone
CID 972946
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
CID 44246403
CID 44246403
1-[2-(4-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246357
1-[2-(2-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246362
1-[2-(2,5-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246367
3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 72059967
1-[3-[(4-Fluorophenyl)methyl]-6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 56588744

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24927528) is 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)ccc1F.
What is the InChIKey of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZSUWUEDTGYFORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-21-13-6-9(2-3-11(13)16)7-19-5-4-12-10(8-19)14(20)18-15(22)17-12/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22).
What are the key properties of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 321.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24927528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).