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

C19H22IN3O3 — CID 10412274

IUPAC6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1I
InChIInChI=1S/C19H22IN3O3/c1-12(2)8-23-16-11-22(10-14(16)18(24)21(3)19(23)25)9-13-5-6-17(26-4)15(20)7-13/h5-7,10-12H,8-9H2,1-4H3
InChIKeyPKNHPFQCOIEGGQ-UHFFFAOYSA-N
MW467.31 g/mol
LogP2.82
Rot. Bonds5

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

6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10412274) has the molecular formula C19H22IN3O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10412274
Molecular FormulaC19H22IN3O3
Molecular Weight467.31 g/mol
Exact Mass467.07
IUPAC Name6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1I
InChIInChI=1S/C19H22IN3O3/c1-12(2)8-23-16-11-22(10-14(16)18(24)21(3)19(23)25)9-13-5-6-17(26-4)15(20)7-13/h5-7,10-12H,8-9H2,1-4H3
InChIKeyPKNHPFQCOIEGGQ-UHFFFAOYSA-N
XLogP2.82
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(4-Hydroxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2011795
1-isobutyl-6-(4-methoxybenzyl)-3-methyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 10246701
6-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663983
5-(4-methoxyphenyl)-1,3-dimethyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664086
6-(2,5-dimethoxyphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665200
5-(4-Methoxyphenyl)-1,3-dimethyl-6-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 661066
6-[(4-methoxyphenyl)methyl]-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 9551244
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-Hydroxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10336560

Frequently Asked Questions

What is the IUPAC name of 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10412274) is 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1I.
What is the InChIKey of 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is PKNHPFQCOIEGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O3/c1-12(2)8-23-16-11-22(10-14(16)18(24)21(3)19(23)25)9-13-5-6-17(26-4)15(20)7-13/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 467.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-iodo-4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10412274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).