4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C14H15N3O2S — CID 137366321

IUPAC4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ncnc3c2CNCC3)cc1
InChIInChI=1S/C14H15N3O2S/c1-20(18,19)11-4-2-10(3-5-11)14-12-8-15-7-6-13(12)16-9-17-14/h2-5,9,15H,6-8H2,1H3
InChIKeyPFPLUILWAYICPZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.19
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 137366321) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID137366321
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2ncnc3c2CNCC3)cc1
InChIInChI=1S/C14H15N3O2S/c1-20(18,19)11-4-2-10(3-5-11)14-12-8-15-7-6-13(12)16-9-17-14/h2-5,9,15H,6-8H2,1H3
InChIKeyPFPLUILWAYICPZ-UHFFFAOYSA-N
XLogP1.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 137366321) is 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CS(=O)(=O)c1ccc(-c2ncnc3c2CNCC3)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is PFPLUILWAYICPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-20(18,19)11-4-2-10(3-5-11)14-12-8-15-7-6-13(12)16-9-17-14/h2-5,9,15H,6-8H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 289.36 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).