3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H23N3O2S — CID 95920971

IUPAC3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2cccc(OC)c2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H23N3O2S/c1-4-5-9-22-18(23)17-16(10-13(2)20-17)21-19(22)25-12-14-7-6-8-15(11-14)24-3/h6-8,10-11,20H,4-5,9,12H2,1-3H3
InChIKeySMJIDUXEWPLPJB-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.13
Rot. Bonds7

About 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95920971) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95920971
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2cccc(OC)c2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C19H23N3O2S/c1-4-5-9-22-18(23)17-16(10-13(2)20-17)21-19(22)25-12-14-7-6-8-15(11-14)24-3/h6-8,10-11,20H,4-5,9,12H2,1-3H3
InChIKeySMJIDUXEWPLPJB-UHFFFAOYSA-N
XLogP4.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920976
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927588
2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921099
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50927527
5-butyl-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770766
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927583
3-butyl-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920978
N-butyl-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 50927533

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95920971) is 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCCCn1c(SCc2cccc(OC)c2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is SMJIDUXEWPLPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-5-9-22-18(23)17-16(10-13(2)20-17)21-19(22)25-12-14-7-6-8-15(11-14)24-3/h6-8,10-11,20H,4-5,9,12H2,1-3H3.
What are the key properties of 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 357.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).