2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

C23H30N4O2S — CID 51364141

IUPAC2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(CCC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C23H30N4O2S/c1-14(2)10-11-27-22(29)21-19(12-16(5)24-21)26-23(27)30-13-20(28)25-18-9-7-6-8-17(18)15(3)4/h6-9,12,14-15,24H,10-11,13H2,1-5H3,(H,25,28)
InChIKeyRJDQGKNPUBLYPA-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.93
Rot. Bonds8

About 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 51364141) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID51364141
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(CCC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C23H30N4O2S/c1-14(2)10-11-27-22(29)21-19(12-16(5)24-21)26-23(27)30-13-20(28)25-18-9-7-6-8-17(18)15(3)4/h6-9,12,14-15,24H,10-11,13H2,1-5H3,(H,25,28)
InChIKeyRJDQGKNPUBLYPA-UHFFFAOYSA-N
XLogP4.93
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364107
N-(3-cyanophenyl)-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927497
N-[(3,4-dimethylphenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50929398
N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369842
ethyl 2-[[2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51364080
N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 50927455
ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927549
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 95182503
N-methyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927489
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
N-[4-(diethylamino)-2-methylphenyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369917
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 51364141) is 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is Cc1cc2nc(SCC(=O)Nc3ccccc3C(C)C)n(CCC(C)C)c(=O)c2[nH]1.
What is the InChIKey of 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is RJDQGKNPUBLYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-14(2)10-11-27-22(29)21-19(12-16(5)24-21)26-23(27)30-13-20(28)25-18-9-7-6-8-17(18)15(3)4/h6-9,12,14-15,24H,10-11,13H2,1-5H3,(H,25,28).
What are the key properties of 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 426.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 51364141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).