2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

C21H26N4O2S2 — CID 51370000

IUPAC2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)c1
InChIInChI=1S/C21H26N4O2S2/c1-13(2)11-25-20(27)19-17(23-21(25)29-5)9-14(3)24(19)12-18(26)22-15-7-6-8-16(10-15)28-4/h6-10,13H,11-12H2,1-5H3,(H,22,26)
InChIKeyDWUQCHQNUJUYDZ-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.24
Rot. Bonds7

About 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 51370000) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID51370000
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)c1
InChIInChI=1S/C21H26N4O2S2/c1-13(2)11-25-20(27)19-17(23-21(25)29-5)9-14(3)24(19)12-18(26)22-15-7-6-8-16(10-15)28-4/h6-10,13H,11-12H2,1-5H3,(H,22,26)
InChIKeyDWUQCHQNUJUYDZ-UHFFFAOYSA-N
XLogP4.24
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370019
N-(4-acetamidophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370035
N-(2-chloro-3-pyridinyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370047
N-(2,5-dichlorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370064
N-(2-chloro-5-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370036
N-(4-bromo-2-fluorophenyl)-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51369986
N-[(3,4-dimethylphenyl)methyl]-2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 51370058
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 51208453
2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17250538
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
2-(5-chloro-4-methyl-6-oxo-2-phenylpyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 71802634
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 20893981

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 51370000) is 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)c1.
What is the InChIKey of 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is DWUQCHQNUJUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-13(2)11-25-20(27)19-17(23-21(25)29-5)9-14(3)24(19)12-18(26)22-15-7-6-8-16(10-15)28-4/h6-10,13H,11-12H2,1-5H3,(H,22,26).
What are the key properties of 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 430.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 51370000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).