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

C14H18ClN5OS — CID 135861850

IUPAC6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1c(C)nn(C)c1Cl)CC2
InChIInChI=1S/C14H18ClN5OS/c1-8-9(12(15)19(2)18-8)6-20-5-4-11-10(7-20)13(21)17-14(16-11)22-3/h4-7H2,1-3H3,(H,16,17,21)
InChIKeyFLKWQGCAGLQOGL-UHFFFAOYSA-N
MW339.85 g/mol
LogP1.75
Rot. Bonds3

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

6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861850) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861850
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1c(C)nn(C)c1Cl)CC2
InChIInChI=1S/C14H18ClN5OS/c1-8-9(12(15)19(2)18-8)6-20-5-4-11-10(7-20)13(21)17-14(16-11)22-3/h4-7H2,1-3H3,(H,16,17,21)
InChIKeyFLKWQGCAGLQOGL-UHFFFAOYSA-N
XLogP1.75
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861850) is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1c(C)nn(C)c1Cl)CC2.
What is the InChIKey of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FLKWQGCAGLQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-8-9(12(15)19(2)18-8)6-20-5-4-11-10(7-20)13(21)17-14(16-11)22-3/h4-7H2,1-3H3,(H,16,17,21).
What are the key properties of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 339.85 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).