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

C22H29N3O4 — CID 3911190

IUPAC4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cc(OC)cc(OC)c2)C2=C1CN(CCC(C)C)C2=O
InChIInChI=1S/C22H29N3O4/c1-6-8-25-18-13-24(9-7-14(2)3)21(26)19(18)20(23-22(25)27)15-10-16(28-4)12-17(11-15)29-5/h6,10-12,14,20H,1,7-9,13H2,2-5H3,(H,23,27)
InChIKeyBLRYWDMWGBVTLI-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.10
Rot. Bonds8

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

4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3911190) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3911190
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cc(OC)cc(OC)c2)C2=C1CN(CCC(C)C)C2=O
InChIInChI=1S/C22H29N3O4/c1-6-8-25-18-13-24(9-7-14(2)3)21(26)19(18)20(23-22(25)27)15-10-16(28-4)12-17(11-15)29-5/h6,10-12,14,20H,1,7-9,13H2,2-5H3,(H,23,27)
InChIKeyBLRYWDMWGBVTLI-UHFFFAOYSA-N
XLogP3.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3911190) is 4-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2cc(OC)cc(OC)c2)C2=C1CN(CCC(C)C)C2=O.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is BLRYWDMWGBVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-6-8-25-18-13-24(9-7-14(2)3)21(26)19(18)20(23-22(25)27)15-10-16(28-4)12-17(11-15)29-5/h6,10-12,14,20H,1,7-9,13H2,2-5H3,(H,23,27).
What are the key properties of 4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 399.49 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-6-(3-methylbutyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3911190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).