methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate

C14H18N4O4S — CID 95920359

IUPACmethyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCCC(=O)Nn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C14H18N4O4S/c1-4-5-10(19)17-18-13(21)12-9(6-8(2)15-12)16-14(18)23-7-11(20)22-3/h6,15H,4-5,7H2,1-3H3,(H,17,19)
InChIKeyRVCXFPKGERMFGQ-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.17
Rot. Bonds6

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

methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 95920359) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID95920359
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Namemethyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCCC(=O)Nn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C14H18N4O4S/c1-4-5-10(19)17-18-13(21)12-9(6-8(2)15-12)16-14(18)23-7-11(20)22-3/h6,15H,4-5,7H2,1-3H3,(H,17,19)
InChIKeyRVCXFPKGERMFGQ-UHFFFAOYSA-N
XLogP1.17
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[6-methyl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]butanamide
CID 95920354
methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 95921087
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 51364093
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-[(4-methylphenyl)methyl]acetamide
CID 50927538
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
N-butan-2-yl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927387
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51369847
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185667
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 95185306
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 50927092
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 95185285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate (CID 95920359) is methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate is CCCC(=O)Nn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is RVCXFPKGERMFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-4-5-10(19)17-18-13(21)12-9(6-8(2)15-12)16-14(18)23-7-11(20)22-3/h6,15H,4-5,7H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 338.39 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 95920359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).