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

C22H23N3O2 — CID 141001555

IUPAC5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCc1c2c(=O)[nH]c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12
InChIInChI=1S/C22H23N3O2/c1-14(2)11-25-19-13-24(15(3)20(19)21(26)23-22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-14H,11-12H2,1-3H3,(H,23,26,27)
InChIKeyVSKHLCBAQQTACV-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.66
Rot. Bonds4

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

5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 141001555) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID141001555
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCc1c2c(=O)[nH]c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12
InChIInChI=1S/C22H23N3O2/c1-14(2)11-25-19-13-24(15(3)20(19)21(26)23-22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-14H,11-12H2,1-3H3,(H,23,26,27)
InChIKeyVSKHLCBAQQTACV-UHFFFAOYSA-N
XLogP3.66
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 141001555) is 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cc1c2c(=O)[nH]c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12.
What is the InChIKey of 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is VSKHLCBAQQTACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(2)11-25-19-13-24(15(3)20(19)21(26)23-22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-14H,11-12H2,1-3H3,(H,23,26,27).
What are the key properties of 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 361.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 141001555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).