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

C15H16FN3O2S — CID 24926712

IUPAC6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1F
InChIInChI=1S/C15H16FN3O2S/c1-21-13-3-2-9(6-11(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)
InChIKeyQMLIZNMAGYZZCJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.14
Rot. Bonds3

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

6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926712) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926712
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1F
InChIInChI=1S/C15H16FN3O2S/c1-21-13-3-2-9(6-11(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)
InChIKeyQMLIZNMAGYZZCJ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 883504
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-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155531541
2-mercapto-3-(4-methoxybenzyl)-6-methyl-4(3H)-pyrimidinone
CID 972946
6-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 3157629
N-(4-methoxybenzyl)-3-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)propanamide
CID 4681632
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
6-(4-methoxybenzyl)-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 757418
CID 44246403
CID 44246403
4-Hydroxy-1-((4-((propan-2-yl)oxy)phenyl)methyl)-5,6-dihydropyrimidine-2(1H)-thione
CID 817021
1-[(4-Methoxyphenyl)methyl]-2-thioxo-1,3,5-trihydropyrimidine-4,6-dione
CID 840027
1-[2-(4-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246357

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926712) is 6-[(3-fluoro-4-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-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1F.
What is the InChIKey of 6-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QMLIZNMAGYZZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-21-13-3-2-9(6-11(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-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-fluoro-4-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-[(3-fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).