(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

C22H25N3O6 — CID 27544082

IUPAC(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C22H25N3O6/c1-24-20-19(21(27)25(2)22(24)28)17(18-12(23-20)7-6-8-13(18)26)11-9-15(30-4)16(31-5)10-14(11)29-3/h9-10,17,23H,6-8H2,1-5H3/t17-/m1/s1
InChIKeyVJIDWXILYBQEJZ-QGZVFWFLSA-N
MW427.46 g/mol
LogP1.67
Rot. Bonds4

About (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 27544082) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID27544082
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C22H25N3O6/c1-24-20-19(21(27)25(2)22(24)28)17(18-12(23-20)7-6-8-13(18)26)11-9-15(30-4)16(31-5)10-14(11)29-3/h9-10,17,23H,6-8H2,1-5H3/t17-/m1/s1
InChIKeyVJIDWXILYBQEJZ-QGZVFWFLSA-N
XLogP1.67
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

(5R)-1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27544078
(5R)-1,3-dimethyl-5-(4-methylphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7186596
4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7165569
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633
propan-2-yl 1,3,7-trimethyl-2,4-dioxo-5-(2,4,5-trimethoxyphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4860472
(10R)-10-(2,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879512
(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27638532
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
(4S)-4-(2,3,4-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878410
2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405471
(2S)-2-(2,5-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129293
(9S)-6,7-dimethoxy-9-(4-methoxyphenyl)-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879292

Frequently Asked Questions

What is the IUPAC name of (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 27544082) is (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is VJIDWXILYBQEJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-24-20-19(21(27)25(2)22(24)28)17(18-12(23-20)7-6-8-13(18)26)11-9-15(30-4)16(31-5)10-14(11)29-3/h9-10,17,23H,6-8H2,1-5H3/t17-/m1/s1.
What are the key properties of (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 427.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,3-dimethyl-5-(2,4,5-trimethoxyphenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 27544082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).