2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C14H15N3OS — CID 136941290

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1ccc(SCc2nc3c(c(=O)[nH]2)CNC3)cc1
InChIInChI=1S/C14H15N3OS/c1-9-2-4-10(5-3-9)19-8-13-16-12-7-15-6-11(12)14(18)17-13/h2-5,15H,6-8H2,1H3,(H,16,17,18)
InChIKeyQTCOFIYBVJNVMN-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.97
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941290) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941290
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1ccc(SCc2nc3c(c(=O)[nH]2)CNC3)cc1
InChIInChI=1S/C14H15N3OS/c1-9-2-4-10(5-3-9)19-8-13-16-12-7-15-6-11(12)14(18)17-13/h2-5,15H,6-8H2,1H3,(H,16,17,18)
InChIKeyQTCOFIYBVJNVMN-UHFFFAOYSA-N
XLogP1.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941290) is 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is Cc1ccc(SCc2nc3c(c(=O)[nH]2)CNC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is QTCOFIYBVJNVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9-2-4-10(5-3-9)19-8-13-16-12-7-15-6-11(12)14(18)17-13/h2-5,15H,6-8H2,1H3,(H,16,17,18).
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 273.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).