9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

C24H28ClN3O3 — CID 13408607

IUPAC9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3c(C)cccc3C(C)C)nc(=O)n1CC2.Cl
InChIInChI=1S/C24H27N3O3.ClH/c1-14(2)17-8-6-7-15(3)23(17)25-22-13-19-18-12-21(30-5)20(29-4)11-16(18)9-10-27(19)24(28)26-22;/h6-8,11-14H,9-10H2,1-5H3,(H,25,26,28);1H
InChIKeyZHFRRUBHQFUQCY-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.08
Rot. Bonds5

About 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride (PubChem CID 13408607) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride.

Molecular Properties

Compound Name9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
PubChem CID13408607
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3c(C)cccc3C(C)C)nc(=O)n1CC2.Cl
InChIInChI=1S/C24H27N3O3.ClH/c1-14(2)17-8-6-7-15(3)23(17)25-22-13-19-18-12-21(30-5)20(29-4)11-16(18)9-10-27(19)24(28)26-22;/h6-8,11-14H,9-10H2,1-5H3,(H,25,26,28);1H
InChIKeyZHFRRUBHQFUQCY-UHFFFAOYSA-N
XLogP5.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The IUPAC name of 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride (CID 13408607) is 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride.
What is the SMILES notation for 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The canonical SMILES for 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride is COc1cc2c(cc1OC)-c1cc(Nc3c(C)cccc3C(C)C)nc(=O)n1CC2.Cl.
What is the InChIKey of 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The InChIKey is ZHFRRUBHQFUQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c1-14(2)17-8-6-7-15(3)23(17)25-22-13-19-18-12-21(30-5)20(29-4)11-16(18)9-10-27(19)24(28)26-22;/h6-8,11-14H,9-10H2,1-5H3,(H,25,26,28);1H.
What are the key properties of 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride is sourced from PubChem (CID 13408607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).