6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H17N5OS — CID 135942500

IUPAC6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cnn(C)c1)CC2
InChIInChI=1S/C13H17N5OS/c1-17-6-9(5-14-17)7-18-4-3-11-10(8-18)12(19)16-13(15-11)20-2/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,19)
InChIKeyYOEBJRXMESXGMZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.78
Rot. Bonds3

About 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942500) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942500
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cnn(C)c1)CC2
InChIInChI=1S/C13H17N5OS/c1-17-6-9(5-14-17)7-18-4-3-11-10(8-18)12(19)16-13(15-11)20-2/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,19)
InChIKeyYOEBJRXMESXGMZ-UHFFFAOYSA-N
XLogP0.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942500) is 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1cnn(C)c1)CC2.
What is the InChIKey of 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YOEBJRXMESXGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-17-6-9(5-14-17)7-18-4-3-11-10(8-18)12(19)16-13(15-11)20-2/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,19).
What are the key properties of 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 291.38 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).