3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

C25H30ClN3O3 — CID 3061953

IUPAC3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(OC)c(OC)cc1CC2.Cl
InChIInChI=1S/C25H29N3O3.ClH/c1-7-27-23(26-24-16(3)10-15(2)11-17(24)4)14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(27)29;/h10-14H,7-9H2,1-6H3;1H/b26-23+;
InChIKeyPYEFWGTWVWQYFM-VQSOISJUSA-N
MW455.99 g/mol
LogP4.49
Rot. Bonds4

About 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride (PubChem CID 3061953) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
PubChem CID3061953
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(OC)c(OC)cc1CC2.Cl
InChIInChI=1S/C25H29N3O3.ClH/c1-7-27-23(26-24-16(3)10-15(2)11-17(24)4)14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(27)29;/h10-14H,7-9H2,1-6H3;1H/b26-23+;
InChIKeyPYEFWGTWVWQYFM-VQSOISJUSA-N
XLogP4.49
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide
CID 70039487
2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
CID 176639921
9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 135668173
9-ethoxy-10-methoxy-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 146299712
N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2-hydroxybenzamide
CID 176760782
1-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-1-nitroguanidine
CID 91076019
N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-methoxy-1H-pyrazole-5-carboxamide
CID 146299579
2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile
CID 176760796
N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2H-tetrazole-5-carboxamide
CID 146299584
N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-4-hydroxy-1,2-oxazole-3-carboxamide
CID 146299603
5-chloro-N-[2-[9-ethoxy-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-2,3-dihydro-1H-triazole-4-carboxamide
CID 146299578
3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea
CID 158108614

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The IUPAC name of 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride (CID 3061953) is 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride.
What is the SMILES notation for 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The canonical SMILES for 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride is CCn1c(=O)n2c(c/c1=N\c1c(C)cc(C)cc1C)-c1cc(OC)c(OC)cc1CC2.Cl.
What is the InChIKey of 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The InChIKey is PYEFWGTWVWQYFM-VQSOISJUSA-N. The full InChI is InChI=1S/C25H29N3O3.ClH/c1-7-27-23(26-24-16(3)10-15(2)11-17(24)4)14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(27)29;/h10-14H,7-9H2,1-6H3;1H/b26-23+;.
What are the key properties of 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride has a molecular weight of 455.99 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride is sourced from PubChem (CID 3061953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).