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

C15H15F2N3O2S — CID 24924951

IUPAC6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(F)c1
InChIInChI=1S/C15H15F2N3O2S/c1-22-8-4-11(16)9(12(17)5-8)6-20-3-2-13-10(7-20)14(21)19-15(23)18-13/h4-5H,2-3,6-7H2,1H3,(H2,18,19,21,23)
InChIKeyUFUBPMOUODRTDR-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.28
Rot. Bonds3

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

6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924951) has the molecular formula C15H15F2N3O2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924951
Molecular FormulaC15H15F2N3O2S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(F)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(F)c1
InChIInChI=1S/C15H15F2N3O2S/c1-22-8-4-11(16)9(12(17)5-8)6-20-3-2-13-10(7-20)14(21)19-15(23)18-13/h4-5H,2-3,6-7H2,1H3,(H2,18,19,21,23)
InChIKeyUFUBPMOUODRTDR-UHFFFAOYSA-N
XLogP2.28
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(2,6-difluoro-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
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
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
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
3-benzyl-1-ethyl-6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155554655
8-Ethyl-11-(4-methoxyphenyl)-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-en-13-one
CID 44513330
N,N-diethyl-4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2937771

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924951) is 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(F)c(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c(F)c1.
What is the InChIKey of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UFUBPMOUODRTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2S/c1-22-8-4-11(16)9(12(17)5-8)6-20-3-2-13-10(7-20)14(21)19-15(23)18-13/h4-5H,2-3,6-7H2,1H3,(H2,18,19,21,23).
What are the key properties of 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 339.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).