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

C18H20ClN3O2 — CID 10043210

IUPAC6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H20ClN3O2/c1-12(2)8-22-16-11-21(9-13-4-6-14(19)7-5-13)10-15(16)17(23)20(3)18(22)24/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPKQOTWOSSNUKNP-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.86
Rot. Bonds4

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

6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10043210) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10043210
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C18H20ClN3O2/c1-12(2)8-22-16-11-21(9-13-4-6-14(19)7-5-13)10-15(16)17(23)20(3)18(22)24/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPKQOTWOSSNUKNP-UHFFFAOYSA-N
XLogP2.86
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10043210) is 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-chlorophenyl)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(Cl)cc3)cc21.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is PKQOTWOSSNUKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12(2)8-22-16-11-21(9-13-4-6-14(19)7-5-13)10-15(16)17(23)20(3)18(22)24/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 345.83 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10043210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).