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

C12H15N5OS — CID 135943658

IUPAC2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cn[nH]c1)CC2
InChIInChI=1S/C12H15N5OS/c1-19-12-15-10-2-3-17(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)
InChIKeyHSCRSGIVRGNSMH-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.77
Rot. Bonds3

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

2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943658) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943658
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cn[nH]c1)CC2
InChIInChI=1S/C12H15N5OS/c1-19-12-15-10-2-3-17(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)
InChIKeyHSCRSGIVRGNSMH-UHFFFAOYSA-N
XLogP0.77
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-(1H-pyrazol-4-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943662
4-methyl-5-propan-2-yl-2-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
CID 137278930
4-ethyl-1,6-dimethyl-2-(1H-pyrazol-4-yl)-4H-pyrimidine-5-carboxamide
CID 166794212
6-[(1-Methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942500
6-[(1-Ethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943558
2-methyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943659
2-propan-2-yl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943660
2-tert-butyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943661
6-(1H-pyrazol-4-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943664
2-amino-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943665
2-propyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943668
2-methylsulfonyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943669

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943658) is 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1cn[nH]c1)CC2.
What is the InChIKey of 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HSCRSGIVRGNSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-19-12-15-10-2-3-17(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-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 277.35 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(1H-pyrazol-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).