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

C24H27N3O3 — CID 13408606

IUPAC9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3c(C)cccc3C(C)C)nc(=O)n1CC2
InChIInChI=1S/C24H27N3O3/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)
InChIKeyICDQWUFXVYCPAR-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.66
Rot. Bonds5

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

9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 13408606) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 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.

Molecular Properties

Compound Name9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID13408606
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3c(C)cccc3C(C)C)nc(=O)n1CC2
InChIInChI=1S/C24H27N3O3/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)
InChIKeyICDQWUFXVYCPAR-UHFFFAOYSA-N
XLogP4.66
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
CID 13408607
2-(4-chloroanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2041674
9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
CID 54583747
2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 20896181
9,10-dimethoxy-2-(pyridin-2-ylmethylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 665278
9,10-dimethoxy-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2045371
2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2031880
2-chloro-9-ethoxy-10-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 146299674
2-[2-(cyclohexen-1-yl)ethylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 3964814
9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162642975
9,10-dimethoxy-2-(2-morpholin-4-ylethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 666085
2,3,8-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483590

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?
The IUPAC name of 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 13408606) is 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
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?
The canonical SMILES for 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(Nc3c(C)cccc3C(C)C)nc(=O)n1CC2.
What is the InChIKey of 9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ICDQWUFXVYCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/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).
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?
9,10-dimethoxy-2-(2-methyl-6-propan-2-ylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 405.50 g/mol, XLogP of 4.66, 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 is sourced from PubChem (CID 13408606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).