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

C15H16FN3O3S — CID 24926691

IUPAC6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(F)c1O
InChIInChI=1S/C15H16FN3O3S/c1-22-12-5-8(4-10(16)13(12)20)6-19-3-2-11-9(7-19)14(21)18-15(23)17-11/h4-5,20H,2-3,6-7H2,1H3,(H2,17,18,21,23)
InChIKeyQUPFIMQDLKJOIH-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.84
Rot. Bonds3

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

6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926691) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926691
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(F)c1O
InChIInChI=1S/C15H16FN3O3S/c1-22-12-5-8(4-10(16)13(12)20)6-19-3-2-11-9(7-19)14(21)18-15(23)17-11/h4-5,20H,2-3,6-7H2,1H3,(H2,17,18,21,23)
InChIKeyQUPFIMQDLKJOIH-UHFFFAOYSA-N
XLogP1.84
TPSA81.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 1512045
N,N-diethyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156020833
Sdccgsbi-0661827.P001
CID 3508273
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
6-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17271141
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propan-2-yl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246386
1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 2828598
4-(4-hydroxy-3-methoxyphenyl)-N,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2918994
8-Ethyl-11-(3-hydroxy-4-methoxyphenyl)-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-en-13-one
CID 44514282
1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 46889088
4-(4-Hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2912814

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926691) is 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluoro-4-hydroxy-5-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)cc(F)c1O.
What is the InChIKey of 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QUPFIMQDLKJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-22-12-5-8(4-10(16)13(12)20)6-19-3-2-11-9(7-19)14(21)18-15(23)17-11/h4-5,20H,2-3,6-7H2,1H3,(H2,17,18,21,23).
What are the key properties of 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).