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

C18H20IN3O3 — CID 10389193

IUPAC6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(O)c(I)c3)cc21
InChIInChI=1S/C18H20IN3O3/c1-11(2)7-22-15-10-21(8-12-4-5-16(23)14(19)6-12)9-13(15)17(24)20(3)18(22)25/h4-6,9-11,23H,7-8H2,1-3H3
InChIKeyRZYHQWDKWCNHHX-UHFFFAOYSA-N
MW453.28 g/mol
LogP2.52
Rot. Bonds4

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

6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10389193) has the molecular formula C18H20IN3O3 and a molecular weight of 453.28 g/mol. Its IUPAC name is 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10389193
Molecular FormulaC18H20IN3O3
Molecular Weight453.28 g/mol
Exact Mass453.05
IUPAC Name6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(O)c(I)c3)cc21
InChIInChI=1S/C18H20IN3O3/c1-11(2)7-22-15-10-21(8-12-4-5-16(23)14(19)6-12)9-13(15)17(24)20(3)18(22)25/h4-6,9-11,23H,7-8H2,1-3H3
InChIKeyRZYHQWDKWCNHHX-UHFFFAOYSA-N
XLogP2.52
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10389193) is 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(O)c(I)c3)cc21.
What is the InChIKey of 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is RZYHQWDKWCNHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O3/c1-11(2)7-22-15-10-21(8-12-4-5-16(23)14(19)6-12)9-13(15)17(24)20(3)18(22)25/h4-6,9-11,23H,7-8H2,1-3H3.
What are the key properties of 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 453.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-3-iodophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10389193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).