5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one

C17H19N3OS — CID 46377026

IUPAC5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SC)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C17H19N3OS/c1-4-10-20-16(21)15-14(18-17(20)22-3)13(11-19(15)2)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeySIBZMDCHMVLFRQ-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.53
Rot. Bonds4

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

5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46377026) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46377026
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SC)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C17H19N3OS/c1-4-10-20-16(21)15-14(18-17(20)22-3)13(11-19(15)2)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeySIBZMDCHMVLFRQ-UHFFFAOYSA-N
XLogP3.53
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.53
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-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377029
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
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
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-(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-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377058
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-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one (CID 46377026) is 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one is CCCn1c(SC)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is SIBZMDCHMVLFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-4-10-20-16(21)15-14(18-17(20)22-3)13(11-19(15)2)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one?
5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 313.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46377026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).