1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C14H13N3OS — CID 145412381

IUPAC1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc(=O)c2cc[nH]c2n1Cc1ccccc1
InChIInChI=1S/C14H13N3OS/c1-19-14-16-13(18)11-7-8-15-12(11)17(14)9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3
InChIKeyOZYMGMWULSAELX-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.49
Rot. Bonds3

About 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 145412381) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID145412381
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc(=O)c2cc[nH]c2n1Cc1ccccc1
InChIInChI=1S/C14H13N3OS/c1-19-14-16-13(18)11-7-8-15-12(11)17(14)9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3
InChIKeyOZYMGMWULSAELX-UHFFFAOYSA-N
XLogP2.49
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 145412381) is 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CSc1nc(=O)c2cc[nH]c2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OZYMGMWULSAELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-19-14-16-13(18)11-7-8-15-12(11)17(14)9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3.
What are the key properties of 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 271.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145412381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).