1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione

C22H24N3O3+ — CID 73485077

IUPAC1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
SMILESCc1cccc(-c2c3c([nH+]c4c2c(=O)n(C)c(=O)n4C)CC(C)(C)CC3=O)c1
InChIInChI=1S/C22H23N3O3/c1-12-7-6-8-13(9-12)16-17-14(10-22(2,3)11-15(17)26)23-19-18(16)20(27)25(5)21(28)24(19)4/h6-9H,10-11H2,1-5H3/p+1
InChIKeyZAKRBHUZTIHJCK-UHFFFAOYSA-O
MW378.45 g/mol
LogP2.18
Rot. Bonds1

About 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione

1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione (PubChem CID 73485077) has the molecular formula C22H24N3O3+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione.

Molecular Properties

Compound Name1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
PubChem CID73485077
Molecular FormulaC22H24N3O3+
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
SMILESCc1cccc(-c2c3c([nH+]c4c2c(=O)n(C)c(=O)n4C)CC(C)(C)CC3=O)c1
InChIInChI=1S/C22H23N3O3/c1-12-7-6-8-13(9-12)16-17-14(10-22(2,3)11-15(17)26)23-19-18(16)20(27)25(5)21(28)24(19)4/h6-9H,10-11H2,1-5H3/p+1
InChIKeyZAKRBHUZTIHJCK-UHFFFAOYSA-O
XLogP2.18
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
CID 73485057
1,3,8,8-tetramethyl-5-pyridin-4-yl-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485056
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485040
6-ethyl-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 663566
5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925743
6-(2,4-dimethylphenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2009447
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039721
6-(2-aminophenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2023561
1,3-dimethyl-5-(3-methylphenyl)-6-(3-nitrophenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1422375
(13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039739
6-(2-amino-4,5-dimethylphenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2030947

Frequently Asked Questions

What is the IUPAC name of 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
The IUPAC name of 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione (CID 73485077) is 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione.
What is the SMILES notation for 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
The canonical SMILES for 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione is Cc1cccc(-c2c3c([nH+]c4c2c(=O)n(C)c(=O)n4C)CC(C)(C)CC3=O)c1.
What is the InChIKey of 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
The InChIKey is ZAKRBHUZTIHJCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O3/c1-12-7-6-8-13(9-12)16-17-14(10-22(2,3)11-15(17)26)23-19-18(16)20(27)25(5)21(28)24(19)4/h6-9H,10-11H2,1-5H3/p+1.
What are the key properties of 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione has a molecular weight of 378.45 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione is sourced from PubChem (CID 73485077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).