3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C24H25N3O — CID 70495706

IUPAC3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC=CCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1ccccc1CC2
InChIInChI=1S/C24H25N3O/c1-5-11-27-22(25-23-17(3)13-16(2)14-18(23)4)15-21-20-9-7-6-8-19(20)10-12-26(21)24(27)28/h5-9,13-15H,1,10-12H2,2-4H3/b25-22+
InChIKeyKMVBLYIYUNVLNF-YYDJUVGSSA-N
MW371.48 g/mol
LogP4.22
Rot. Bonds3

About 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 70495706) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID70495706
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC=CCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1ccccc1CC2
InChIInChI=1S/C24H25N3O/c1-5-11-27-22(25-23-17(3)13-16(2)14-18(23)4)15-21-20-9-7-6-8-19(20)10-12-26(21)24(27)28/h5-9,13-15H,1,10-12H2,2-4H3/b25-22+
InChIKeyKMVBLYIYUNVLNF-YYDJUVGSSA-N
XLogP4.22
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 70495706) is 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C=CCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1ccccc1CC2.
What is the InChIKey of 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is KMVBLYIYUNVLNF-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H25N3O/c1-5-11-27-22(25-23-17(3)13-16(2)14-18(23)4)15-21-20-9-7-6-8-19(20)10-12-26(21)24(27)28/h5-9,13-15H,1,10-12H2,2-4H3/b25-22+.
What are the key properties of 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 371.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 70495706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).