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

C14H18ClN5O3S — CID 135861861

IUPAC6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1
InChIInChI=1S/C14H18ClN5O3S/c1-8-9(12(15)19(2)18-8)6-20-5-4-11-10(7-20)13(21)17-14(16-11)24(3,22)23/h4-7H2,1-3H3,(H,16,17,21)
InChIKeyPLSAUNGIJDLCHV-UHFFFAOYSA-N
MW371.85 g/mol
LogP0.43
Rot. Bonds3

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

6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861861) has the molecular formula C14H18ClN5O3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861861
Molecular FormulaC14H18ClN5O3S
Molecular Weight371.85 g/mol
Exact Mass371.08
IUPAC Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1
InChIInChI=1S/C14H18ClN5O3S/c1-8-9(12(15)19(2)18-8)6-20-5-4-11-10(7-20)13(21)17-14(16-11)24(3,22)23/h4-7H2,1-3H3,(H,16,17,21)
InChIKeyPLSAUNGIJDLCHV-UHFFFAOYSA-N
XLogP0.43
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-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-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861861) is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(C)c(Cl)c1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PLSAUNGIJDLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3S/c1-8-9(12(15)19(2)18-8)6-20-5-4-11-10(7-20)13(21)17-14(16-11)24(3,22)23/h4-7H2,1-3H3,(H,16,17,21).
What are the key properties of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 371.85 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).