5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C28H27N3O3S — CID 18362939

IUPAC5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3O)n(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C28H27N3O3S/c1-18(2)15-31-22-17-30(16-20-11-8-10-19-9-4-5-12-21(19)20)27(25(22)26(33)29(3)28(31)34)35-24-14-7-6-13-23(24)32/h4-14,17-18,32H,15-16H2,1-3H3
InChIKeyRFCFLBXXGNQVOS-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.22
Rot. Bonds6

About 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 18362939) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID18362939
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3O)n(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C28H27N3O3S/c1-18(2)15-31-22-17-30(16-20-11-8-10-19-9-4-5-12-21(19)20)27(25(22)26(33)29(3)28(31)34)35-24-14-7-6-13-23(24)32/h4-14,17-18,32H,15-16H2,1-3H3
InChIKeyRFCFLBXXGNQVOS-UHFFFAOYSA-N
XLogP5.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 18362939) is 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ccccc3O)n(Cc3cccc4ccccc34)cc21.
What is the InChIKey of 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is RFCFLBXXGNQVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-18(2)15-31-22-17-30(16-20-11-8-10-19-9-4-5-12-21(19)20)27(25(22)26(33)29(3)28(31)34)35-24-14-7-6-13-23(24)32/h4-14,17-18,32H,15-16H2,1-3H3.
What are the key properties of 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 485.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)sulfanyl-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18362939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).