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

C20H25N3O4 — CID 10406911

IUPAC6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1cccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)c1OC
InChIInChI=1S/C20H25N3O4/c1-13(2)9-23-16-12-22(11-15(16)19(24)21(3)20(23)25)10-14-7-6-8-17(26-4)18(14)27-5/h6-8,11-13H,9-10H2,1-5H3
InChIKeyBZPGOKAUFAWVKW-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.22
Rot. Bonds6

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

6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10406911) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10406911
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1cccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)c1OC
InChIInChI=1S/C20H25N3O4/c1-13(2)9-23-16-12-22(11-15(16)19(24)21(3)20(23)25)10-14-7-6-8-17(26-4)18(14)27-5/h6-8,11-13H,9-10H2,1-5H3
InChIKeyBZPGOKAUFAWVKW-UHFFFAOYSA-N
XLogP2.22
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-isobutyl-6-(4-methoxybenzyl)-3-methyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 10246701
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665179
5-(4-Methoxyphenyl)-1,3-dimethyl-6-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 661066
6-[(2-Methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10042947
6-[(3-Methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10042948
6-[(2,4-Dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10067815
6-[(4-Methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)-5-(morpholin-4-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10252698
6-[(4-Butoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10385290
6-[(3-Iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10412274
6-[(3,4-Dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10429301
6-(3-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665271
6-cyclohexyl-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1317004

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10406911) is 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is COc1cccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)c1OC.
What is the InChIKey of 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is BZPGOKAUFAWVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(2)9-23-16-12-22(11-15(16)19(24)21(3)20(23)25)10-14-7-6-8-17(26-4)18(14)27-5/h6-8,11-13H,9-10H2,1-5H3.
What are the key properties of 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10406911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).