5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one

C20H25N3OS — CID 46377029

IUPAC5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SCC(C)C)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C20H25N3OS/c1-5-11-23-19(24)18-17(21-20(23)25-13-14(2)3)16(12-22(18)4)15-9-7-6-8-10-15/h6-10,12,14H,5,11,13H2,1-4H3
InChIKeyCPAJLAYWHGPZBC-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.56
Rot. Bonds6

About 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one

5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46377029) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46377029
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SCC(C)C)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C20H25N3OS/c1-5-11-23-19(24)18-17(21-20(23)25-13-14(2)3)16(12-22(18)4)15-9-7-6-8-10-15/h6-10,12,14H,5,11,13H2,1-4H3
InChIKeyCPAJLAYWHGPZBC-UHFFFAOYSA-N
XLogP4.56
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377030
5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377026
N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 46377044
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
N-(3,4-dimethylphenyl)-2-[5-methyl-3-(3-methylbutyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46377014
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 50819730

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one (CID 46377029) is 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one is CCCn1c(SCC(C)C)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is CPAJLAYWHGPZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-5-11-23-19(24)18-17(21-20(23)25-13-14(2)3)16(12-22(18)4)15-9-7-6-8-10-15/h6-10,12,14H,5,11,13H2,1-4H3.
What are the key properties of 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 355.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46377029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).