2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid

C13H17N3O3S — CID 95916205

IUPAC2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCCn1c(SCC(=O)O)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C13H17N3O3S/c1-3-4-5-16-12(19)11-9(6-8(2)14-11)15-13(16)20-7-10(17)18/h6,14H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyZUIKOHSZAMGUNL-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.01
Rot. Bonds6

About 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid

2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 95916205) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID95916205
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCCCn1c(SCC(=O)O)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C13H17N3O3S/c1-3-4-5-16-12(19)11-9(6-8(2)14-11)15-13(16)20-7-10(17)18/h6,14H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyZUIKOHSZAMGUNL-UHFFFAOYSA-N
XLogP2.01
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927583
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50927514
N-butyl-N-methyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927461
ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927549
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927588
3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927584
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid (CID 95916205) is 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid is CCCCn1c(SCC(=O)O)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is ZUIKOHSZAMGUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-4-5-16-12(19)11-9(6-8(2)14-11)15-13(16)20-7-10(17)18/h6,14H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 95916205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).