6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H15N3O3S — CID 135402417

IUPAC6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C14H15N3O3S/c1-10-15-13-7-8-17(9-12(13)14(18)16-10)21(19,20)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,18)
InChIKeyDMKKFSJTITTYQA-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.83
Rot. Bonds2

About 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135402417) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135402417
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C14H15N3O3S/c1-10-15-13-7-8-17(9-12(13)14(18)16-10)21(19,20)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,18)
InChIKeyDMKKFSJTITTYQA-UHFFFAOYSA-N
XLogP0.83
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135402417) is 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DMKKFSJTITTYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-10-15-13-7-8-17(9-12(13)14(18)16-10)21(19,20)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,18).
What are the key properties of 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 305.36 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135402417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).