7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C13H18N4O2S — CID 171650795

IUPAC7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(N3CCCOCC3)n1)C(=O)NC2C
InChIInChI=1S/C13H18N4O2S/c1-8-10-9(12(18)14-8)11(16-13(15-10)20-2)17-4-3-6-19-7-5-17/h8H,3-7H2,1-2H3,(H,14,18)
InChIKeyMDWOIWFYTAQRGA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.23
Rot. Bonds2

About 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650795) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID171650795
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(N3CCCOCC3)n1)C(=O)NC2C
InChIInChI=1S/C13H18N4O2S/c1-8-10-9(12(18)14-8)11(16-13(15-10)20-2)17-4-3-6-19-7-5-17/h8H,3-7H2,1-2H3,(H,14,18)
InChIKeyMDWOIWFYTAQRGA-UHFFFAOYSA-N
XLogP1.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 171650795) is 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CSc1nc2c(c(N3CCCOCC3)n1)C(=O)NC2C.
What is the InChIKey of 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MDWOIWFYTAQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-8-10-9(12(18)14-8)11(16-13(15-10)20-2)17-4-3-6-19-7-5-17/h8H,3-7H2,1-2H3,(H,14,18).
What are the key properties of 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 294.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).