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

C21H21N3O3 — CID 5282554

IUPAC1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(O)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C21H21N3O3/c1-14(25)10-24-19-13-23(12-18(19)20(26)22(2)21(24)27)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,12-14,25H,10-11H2,1-2H3
InChIKeyKHMWDJWYHHFKPL-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.08
Rot. Bonds4

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

1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 5282554) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID5282554
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(O)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C21H21N3O3/c1-14(25)10-24-19-13-23(12-18(19)20(26)22(2)21(24)27)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,12-14,25H,10-11H2,1-2H3
InChIKeyKHMWDJWYHHFKPL-UHFFFAOYSA-N
XLogP2.08
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 5282554) is 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(O)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21.
What is the InChIKey of 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is KHMWDJWYHHFKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(25)10-24-19-13-23(12-18(19)20(26)22(2)21(24)27)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,12-14,25H,10-11H2,1-2H3.
What are the key properties of 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 363.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5282554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).