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

C21H21N3O2 — CID 10066275

IUPAC3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C21H21N3O2/c1-14(2)24-19-13-23(12-18(19)20(25)22(3)21(24)26)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,12-14H,11H2,1-3H3
InChIKeyNVOYJULYXVPERE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.28
Rot. Bonds3

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

3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10066275) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10066275
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C21H21N3O2/c1-14(2)24-19-13-23(12-18(19)20(25)22(3)21(24)26)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,12-14H,11H2,1-3H3
InChIKeyNVOYJULYXVPERE-UHFFFAOYSA-N
XLogP3.28
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 1
CID 5282551
3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5282550
1,3-dimethyl-5-(3-methylphenyl)-6-(propan-2-yl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663643
6-(2-hydroxyethyl)-1,3-dimethyl-5-(3-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664394
1,3-dimethyl-5-phenyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664477
1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664496
6-(3,4-dimethylphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665353
3,9,11-trimethylpyrimido[5',4':3,4]pyrrolo[2,1-a]isoquinoline-10,12(9H,11H)-dione
CID 937357
6-Benzyl-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1992652
1-(2-Hydroxypropyl)-3-methyl-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5282554
6-Butyl-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2018511
6-(2-aminophenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 709856

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10066275) is 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)n1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21.
What is the InChIKey of 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is NVOYJULYXVPERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(2)24-19-13-23(12-18(19)20(25)22(3)21(24)26)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,12-14H,11H2,1-3H3.
What are the key properties of 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 347.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10066275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).