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

C15H15ClFN3O2S — CID 135918763

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

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

6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918763) has the molecular formula C15H15ClFN3O2S and a molecular weight of 355.82 g/mol. Its IUPAC name is 6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918763
Molecular FormulaC15H15ClFN3O2S
Molecular Weight355.82 g/mol
Exact Mass355.06
IUPAC Name6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)c(O)c(Cl)c1)CC2
InChIInChI=1S/C15H15ClFN3O2S/c1-23-15-18-12-2-3-20(7-9(12)14(22)19-15)6-8-4-10(16)13(21)11(17)5-8/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22)
InChIKeyATSPUOBBXYHMDK-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

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Related Compounds

6-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926523
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865424
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865471
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-4-hydroxyphenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865475
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865478
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865481
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865482
2-Tert-butyl-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865483
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865484
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(cyclopropylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865488
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918763) is 6-[(3-chloro-5-fluoro-4-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-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1cc(F)c(O)c(Cl)c1)CC2.
What is the InChIKey of 6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ATSPUOBBXYHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2S/c1-23-15-18-12-2-3-20(7-9(12)14(22)19-15)6-8-4-10(16)13(21)11(17)5-8/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22).
What are the key properties of 6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-5-fluoro-4-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-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).