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

C15H16FN3O2S — CID 24933206

IUPAC7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(F)c(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c1
InChIInChI=1S/C15H16FN3O2S/c1-21-10-2-3-12(16)9(6-10)7-19-5-4-11-13(8-19)17-15(22)18-14(11)20/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22)
InChIKeyQJLQMRCOXVRTDU-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.14
Rot. Bonds3

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

7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24933206) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24933206
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(F)c(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c1
InChIInChI=1S/C15H16FN3O2S/c1-21-10-2-3-12(16)9(6-10)7-19-5-4-11-13(8-19)17-15(22)18-14(11)20/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22)
InChIKeyQJLQMRCOXVRTDU-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

2-(6-(2,5-dimethoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide
CID 71568997
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
2-{[3-(difluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232444
1-[3-[(4-Fluorophenyl)methyl]-6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 56588744
6-(3-Methoxy-phenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile
CID 10264532
(6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 168300922
4-(3-methoxyphenyl)-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4392056
8-(4-Fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 58075395
1-(3-aminopropyl)-6-(5-fluoro-2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 86684705
1-(2-Methoxyethyl)-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 89557404
1-(2-Aminoethyl)-6-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89557490
N-(2-aminoethyl)-2-[6-(5-fluoro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
CID 89557565

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24933206) is 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(F)c(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QJLQMRCOXVRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-21-10-2-3-12(16)9(6-10)7-19-5-4-11-13(8-19)17-15(22)18-14(11)20/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22).
What are the key properties of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-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 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24933206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).