6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H15ClFN3O2S — CID 135918783

IUPAC6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)cc(Cl)c1O)CC2
InChIInChI=1S/C15H15ClFN3O2S/c1-23-15-18-12-2-3-20(7-10(12)14(22)19-15)6-8-4-9(17)5-11(16)13(8)21/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22)
InChIKeyNFSWXFGRLFZPMV-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.55
Rot. Bonds3

About 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918783) has the molecular formula C15H15ClFN3O2S and a molecular weight of 355.82 g/mol. Its IUPAC name is 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918783
Molecular FormulaC15H15ClFN3O2S
Molecular Weight355.82 g/mol
Exact Mass355.06
IUPAC Name6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)cc(Cl)c1O)CC2
InChIInChI=1S/C15H15ClFN3O2S/c1-23-15-18-12-2-3-20(7-10(12)14(22)19-15)6-8-4-9(17)5-11(16)13(8)21/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22)
InChIKeyNFSWXFGRLFZPMV-UHFFFAOYSA-N
XLogP2.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-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-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926544
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865164
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865344
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865472
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865491
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865495
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865498
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865501
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865502
2-Tert-butyl-7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865503
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865504

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918783) is 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)cc(Cl)c1O)CC2.
What is the InChIKey of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NFSWXFGRLFZPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2S/c1-23-15-18-12-2-3-20(7-10(12)14(22)19-15)6-8-4-9(17)5-11(16)13(8)21/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22).
What are the key properties of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 355.82 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).