2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C21H21N3O — CID 57214409

IUPAC2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(C)c(Nc2cc3n(c(=O)n2)CCc2ccccc2-3)c(C)c1
InChIInChI=1S/C21H21N3O/c1-13-10-14(2)20(15(3)11-13)22-19-12-18-17-7-5-4-6-16(17)8-9-24(18)21(25)23-19/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)
InChIKeyZBHMIUTUVXIVIW-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.14
Rot. Bonds2

About 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 57214409) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID57214409
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(C)c(Nc2cc3n(c(=O)n2)CCc2ccccc2-3)c(C)c1
InChIInChI=1S/C21H21N3O/c1-13-10-14(2)20(15(3)11-13)22-19-12-18-17-7-5-4-6-16(17)8-9-24(18)21(25)23-19/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)
InChIKeyZBHMIUTUVXIVIW-UHFFFAOYSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 57214409) is 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc(C)c(Nc2cc3n(c(=O)n2)CCc2ccccc2-3)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ZBHMIUTUVXIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-13-10-14(2)20(15(3)11-13)22-19-12-18-17-7-5-4-6-16(17)8-9-24(18)21(25)23-19/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25).
What are the key properties of 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 331.42 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 57214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).