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

C15H16FN3O2S — CID 24925623

IUPAC6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(F)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C15H16FN3O2S/c1-21-13-4-2-3-11(16)9(13)7-19-6-5-12-10(8-19)14(20)18-15(22)17-12/h2-4H,5-8H2,1H3,(H2,17,18,20,22)
InChIKeyKRRWMDANOKNTHP-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.14
Rot. Bonds3

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

6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925623) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925623
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(F)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C15H16FN3O2S/c1-21-13-4-2-3-11(16)9(13)7-19-6-5-12-10(8-19)14(20)18-15(22)17-12/h2-4H,5-8H2,1H3,(H2,17,18,20,22)
InChIKeyKRRWMDANOKNTHP-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

1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246365
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
6-(2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one
CID 17354973
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
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 2149990
3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylurea
CID 72059969
(6M)-5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 168300922
4-(2-methoxyphenyl)-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4101869
4-[2-(difluoromethoxy)phenyl]-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5165476
8-(4-Fluorophenyl)-6-[(4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 58075389

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925623) is 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(F)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KRRWMDANOKNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-21-13-4-2-3-11(16)9(13)7-19-6-5-12-10(8-19)14(20)18-15(22)17-12/h2-4H,5-8H2,1H3,(H2,17,18,20,22).
What are the key properties of 6-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-fluoro-6-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-[(2-fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).