2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C18H21N3OS — CID 95921099

IUPAC2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCc3ccccc3)n(CC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C18H21N3OS/c1-12(2)10-21-17(22)16-15(9-13(3)19-16)20-18(21)23-11-14-7-5-4-6-8-14/h4-9,12,19H,10-11H2,1-3H3
InChIKeyKSYFKWJDAIRQBC-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.98
Rot. Bonds5

About 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921099) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921099
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCc3ccccc3)n(CC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C18H21N3OS/c1-12(2)10-21-17(22)16-15(9-13(3)19-16)20-18(21)23-11-14-7-5-4-6-8-14/h4-9,12,19H,10-11H2,1-3H3
InChIKeyKSYFKWJDAIRQBC-UHFFFAOYSA-N
XLogP3.98
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 95921105
6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 51364065
N-butan-2-yl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927387
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 51364093
N-(furan-2-ylmethyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927381
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 51365372
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921118
ethyl 2-[[2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51364080
3-(furan-2-ylmethyl)-6-methyl-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920987
N-(2-chloro-6-methylphenyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927433
N-[2-(4-chlorophenyl)ethyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364086

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95921099) is 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(SCc3ccccc3)n(CC(C)C)c(=O)c2[nH]1.
What is the InChIKey of 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KSYFKWJDAIRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12(2)10-21-17(22)16-15(9-13(3)19-16)20-18(21)23-11-14-7-5-4-6-8-14/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 327.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).