4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C20H24ClN3O2 — CID 42792845

IUPAC4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CCC(C)C)C2=O
InChIInChI=1S/C20H24ClN3O2/c1-4-9-24-16-12-23(10-8-13(2)3)19(25)17(16)18(22-20(24)26)14-6-5-7-15(21)11-14/h4-7,11,13,18H,1,8-10,12H2,2-3H3,(H,22,26)
InChIKeyUVCXEVGSMBYSMA-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.73
Rot. Bonds6

About 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42792845) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42792845
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CCC(C)C)C2=O
InChIInChI=1S/C20H24ClN3O2/c1-4-9-24-16-12-23(10-8-13(2)3)19(25)17(16)18(22-20(24)26)14-6-5-7-15(21)11-14/h4-7,11,13,18H,1,8-10,12H2,2-3H3,(H,22,26)
InChIKeyUVCXEVGSMBYSMA-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42792845) is 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CCC(C)C)C2=O.
What is the InChIKey of 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is UVCXEVGSMBYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-4-9-24-16-12-23(10-8-13(2)3)19(25)17(16)18(22-20(24)26)14-6-5-7-15(21)11-14/h4-7,11,13,18H,1,8-10,12H2,2-3H3,(H,22,26).
What are the key properties of 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 373.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42792845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).