6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C13H12N6OS — CID 146776743

IUPAC6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1ncccn1
InChIInChI=1S/C13H12N6OS/c1-3-7-18-11(20)9-8-16-13(21-2)17-10(9)19(18)12-14-5-4-6-15-12/h3-6,8H,1,7H2,2H3
InChIKeyRSWGZTRAHNMGOC-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.28
Rot. Bonds4

About 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 146776743) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID146776743
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1ncccn1
InChIInChI=1S/C13H12N6OS/c1-3-7-18-11(20)9-8-16-13(21-2)17-10(9)19(18)12-14-5-4-6-15-12/h3-6,8H,1,7H2,2H3
InChIKeyRSWGZTRAHNMGOC-UHFFFAOYSA-N
XLogP1.28
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 146776743) is 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1ncccn1.
What is the InChIKey of 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is RSWGZTRAHNMGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-3-7-18-11(20)9-8-16-13(21-2)17-10(9)19(18)12-14-5-4-6-15-12/h3-6,8H,1,7H2,2H3.
What are the key properties of 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 300.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-prop-2-enyl-1-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 146776743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).