9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C23H25N3O — CID 178081648

IUPAC9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(C)c(Nc2cc3n(c(=O)n2)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C23H25N3O/c1-13-8-16(4)22(17(5)9-13)24-21-12-20-19-11-15(3)14(2)10-18(19)6-7-26(20)23(27)25-21/h8-12H,6-7H2,1-5H3,(H,24,25,27)
InChIKeyPPHXYHHKHBPAFB-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.75
Rot. Bonds2

About 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 178081648) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID178081648
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(C)c(Nc2cc3n(c(=O)n2)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C23H25N3O/c1-13-8-16(4)22(17(5)9-13)24-21-12-20-19-11-15(3)14(2)10-18(19)6-7-26(20)23(27)25-21/h8-12H,6-7H2,1-5H3,(H,24,25,27)
InChIKeyPPHXYHHKHBPAFB-UHFFFAOYSA-N
XLogP4.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 178081648) is 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc(C)c(Nc2cc3n(c(=O)n2)CCc2cc(C)c(C)cc2-3)c(C)c1.
What is the InChIKey of 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is PPHXYHHKHBPAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-13-8-16(4)22(17(5)9-13)24-21-12-20-19-11-15(3)14(2)10-18(19)6-7-26(20)23(27)25-21/h8-12H,6-7H2,1-5H3,(H,24,25,27).
What are the key properties of 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 359.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 178081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).