5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C21H25ClN4O3 — CID 16766069

IUPAC5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3Cl)n(CCCN3CCOCC3)cc2n(C)c1=O
InChIInChI=1S/C21H25ClN4O3/c1-23-17-14-26(9-5-8-25-10-12-29-13-11-25)19(15-6-3-4-7-16(15)22)18(17)20(27)24(2)21(23)28/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyGAXQCCPSSUQBFJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.08
Rot. Bonds5

About 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 16766069) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID16766069
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3Cl)n(CCCN3CCOCC3)cc2n(C)c1=O
InChIInChI=1S/C21H25ClN4O3/c1-23-17-14-26(9-5-8-25-10-12-29-13-11-25)19(15-6-3-4-7-16(15)22)18(17)20(27)24(2)21(23)28/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKeyGAXQCCPSSUQBFJ-UHFFFAOYSA-N
XLogP2.08
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 16766069) is 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3Cl)n(CCCN3CCOCC3)cc2n(C)c1=O.
What is the InChIKey of 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is GAXQCCPSSUQBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-23-17-14-26(9-5-8-25-10-12-29-13-11-25)19(15-6-3-4-7-16(15)22)18(17)20(27)24(2)21(23)28/h3-4,6-7,14H,5,8-13H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 416.91 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1,3-dimethyl-6-(3-morpholin-4-ylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16766069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).