2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H21N3O3S — CID 95920976

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2ccc3c(c2)OCO3)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H21N3O3S/c1-3-4-7-22-18(23)17-14(8-12(2)20-17)21-19(22)26-10-13-5-6-15-16(9-13)25-11-24-15/h5-6,8-9,20H,3-4,7,10-11H2,1-2H3
InChIKeyMEEPUCDNPNUIOD-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.85
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95920976) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95920976
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2ccc3c(c2)OCO3)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H21N3O3S/c1-3-4-7-22-18(23)17-14(8-12(2)20-17)21-19(22)26-10-13-5-6-15-16(9-13)25-11-24-15/h5-6,8-9,20H,3-4,7,10-11H2,1-2H3
InChIKeyMEEPUCDNPNUIOD-UHFFFAOYSA-N
XLogP3.85
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905
3-butyl-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920978
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
N-butyl-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 50927533
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50927527
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921099
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
N-[(2S)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182467
N-[(2R)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182468

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95920976) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCCCn1c(SCc2ccc3c(c2)OCO3)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is MEEPUCDNPNUIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-4-7-22-18(23)17-14(8-12(2)20-17)21-19(22)26-10-13-5-6-15-16(9-13)25-11-24-15/h5-6,8-9,20H,3-4,7,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 371.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).