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

C18H20N4O2S — CID 135630759

IUPAC2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c(=O)c2[nH]1
InChIInChI=1S/C18H20N4O2S/c1-10(2)12-4-6-13(7-5-12)20-15(23)9-25-18-21-14-8-11(3)19-16(14)17(24)22-18/h4-8,10,19H,9H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKeyYSYZWOZAWNLOAP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.41
Rot. Bonds5

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

2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 135630759) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID135630759
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c(=O)c2[nH]1
InChIInChI=1S/C18H20N4O2S/c1-10(2)12-4-6-13(7-5-12)20-15(23)9-25-18-21-14-8-11(3)19-16(14)17(24)22-18/h4-8,10,19H,9H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKeyYSYZWOZAWNLOAP-UHFFFAOYSA-N
XLogP3.41
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 135630813
N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630771
N-(2,5-difluorophenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630793
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propylacetamide
CID 135630811
2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 20890482
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50927150
N-(4-methylphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135491368
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17019871
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757

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-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 135630759) is 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is Cc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c(=O)c2[nH]1.
What is the InChIKey of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is YSYZWOZAWNLOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10(2)12-4-6-13(7-5-12)20-15(23)9-25-18-21-14-8-11(3)19-16(14)17(24)22-18/h4-8,10,19H,9H2,1-3H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 356.45 g/mol, XLogP of 3.41, 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-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 135630759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).