2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C12H15N5O3S — CID 135943669

IUPAC2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cn[nH]c1)CC2
InChIInChI=1S/C12H15N5O3S/c1-21(19,20)12-15-10-2-3-17(6-8-4-13-14-5-8)7-9(10)11(18)16-12/h4-5H,2-3,6-7H2,1H3,(H,13,14)(H,15,16,18)
InChIKeyPMKJXFVCBMAEGG-UHFFFAOYSA-N
MW309.35 g/mol
LogP-0.55
Rot. Bonds3

About 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943669) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943669
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cn[nH]c1)CC2
InChIInChI=1S/C12H15N5O3S/c1-21(19,20)12-15-10-2-3-17(6-8-4-13-14-5-8)7-9(10)11(18)16-12/h4-5H,2-3,6-7H2,1H3,(H,13,14)(H,15,16,18)
InChIKeyPMKJXFVCBMAEGG-UHFFFAOYSA-N
XLogP-0.55
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943669) is 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cn[nH]c1)CC2.
What is the InChIKey of 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PMKJXFVCBMAEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-21(19,20)12-15-10-2-3-17(6-8-4-13-14-5-8)7-9(10)11(18)16-12/h4-5H,2-3,6-7H2,1H3,(H,13,14)(H,15,16,18).
What are the key properties of 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 309.35 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).