6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one

C14H11N3O3S — CID 166400304

IUPAC6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-c2ccc3nc[nH]c(=O)c3n2)c1
InChIInChI=1S/C14H11N3O3S/c1-21(19,20)10-4-2-3-9(7-10)11-5-6-12-13(17-11)14(18)16-8-15-12/h2-8H,1H3,(H,15,16,18)
InChIKeyCUGNCQCAKMNDJB-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.39
Rot. Bonds2

About 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one

6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 166400304) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
PubChem CID166400304
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-c2ccc3nc[nH]c(=O)c3n2)c1
InChIInChI=1S/C14H11N3O3S/c1-21(19,20)10-4-2-3-9(7-10)11-5-6-12-13(17-11)14(18)16-8-15-12/h2-8H,1H3,(H,15,16,18)
InChIKeyCUGNCQCAKMNDJB-UHFFFAOYSA-N
XLogP1.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one (CID 166400304) is 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one is CS(=O)(=O)c1cccc(-c2ccc3nc[nH]c(=O)c3n2)c1.
What is the InChIKey of 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is CUGNCQCAKMNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-21(19,20)10-4-2-3-9(7-10)11-5-6-12-13(17-11)14(18)16-8-15-12/h2-8H,1H3,(H,15,16,18).
What are the key properties of 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 301.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166400304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).