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

C15H15ClFN3O4S — CID 135865472

IUPAC7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C15H15ClFN3O4S/c1-25(23,24)15-18-12-7-20(3-2-9(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)
InChIKeyNVEQSSHXBRCKKK-UHFFFAOYSA-N
MW387.82 g/mol
LogP1.23
Rot. Bonds3

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

7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865472) has the molecular formula C15H15ClFN3O4S and a molecular weight of 387.82 g/mol. Its IUPAC name is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865472
Molecular FormulaC15H15ClFN3O4S
Molecular Weight387.82 g/mol
Exact Mass387.05
IUPAC Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C15H15ClFN3O4S/c1-25(23,24)15-18-12-7-20(3-2-9(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)
InChIKeyNVEQSSHXBRCKKK-UHFFFAOYSA-N
XLogP1.23
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865485
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
6-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918763

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865472) is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(Cl)c1)C2.
What is the InChIKey of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NVEQSSHXBRCKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O4S/c1-25(23,24)15-18-12-7-20(3-2-9(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 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 387.82 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).