2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide

C12H16N4O2S — CID 135630811

IUPAC2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H16N4O2S/c1-3-4-13-9(17)6-19-12-15-8-5-7(2)14-10(8)11(18)16-12/h5,14H,3-4,6H2,1-2H3,(H,13,17)(H,15,16,18)
InChIKeyDWXMZSHVLJAKFF-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.18
Rot. Bonds5

About 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide

2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide (PubChem CID 135630811) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
PubChem CID135630811
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H16N4O2S/c1-3-4-13-9(17)6-19-12-15-8-5-7(2)14-10(8)11(18)16-12/h5,14H,3-4,6H2,1-2H3,(H,13,17)(H,15,16,18)
InChIKeyDWXMZSHVLJAKFF-UHFFFAOYSA-N
XLogP1.18
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630771
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135630759
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 51364093
N-(2,5-difluorophenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630793
2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
CID 135671586
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 135630813
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 135877342
N-[6-methyl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]butanamide
CID 95920354
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 5134379

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide (CID 135630811) is 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide?
The InChIKey is DWXMZSHVLJAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-4-13-9(17)6-19-12-15-8-5-7(2)14-10(8)11(18)16-12/h5,14H,3-4,6H2,1-2H3,(H,13,17)(H,15,16,18).
What are the key properties of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide?
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide has a molecular weight of 280.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 135630811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).