(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

C21H24N4O3 — CID 2055444

IUPAC(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCN(C)c1ccc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3CCCC(=O)[C@H]32)cc1
InChIInChI=1S/C21H24N4O3/c1-23(2)13-10-8-12(9-11-13)16-17-14(6-5-7-15(17)26)22-19-18(16)20(27)25(4)21(28)24(19)3/h8-11,16-17H,5-7H2,1-4H3/t16-,17-/m0/s1
InChIKeyZVHJLRCVBBVSNZ-IRXDYDNUSA-N
MW380.45 g/mol
LogP1.74
Rot. Bonds2

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

(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 2055444) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID2055444
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCN(C)c1ccc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3CCCC(=O)[C@H]32)cc1
InChIInChI=1S/C21H24N4O3/c1-23(2)13-10-8-12(9-11-13)16-17-14(6-5-7-15(17)26)22-19-18(16)20(27)25(4)21(28)24(19)3/h8-11,16-17H,5-7H2,1-4H3/t16-,17-/m0/s1
InChIKeyZVHJLRCVBBVSNZ-IRXDYDNUSA-N
XLogP1.74
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996050
2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 2856831
5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 91896207
(4R)-4-(4-ethylphenyl)-2-phenyl-1,4,4a,6,7,8-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 90798525
(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 124544022
5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 23797930
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
(9aR,10S)-10-(4-methylphenyl)-7,8,9a,10-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 7335044
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6919141
(1S,2R)-2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1098929
(1R,2R)-2-(3-chlorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1101644
12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one
CID 91898027

Frequently Asked Questions

What is the IUPAC name of (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 2055444) is (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is CN(C)c1ccc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3CCCC(=O)[C@H]32)cc1.
What is the InChIKey of (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is ZVHJLRCVBBVSNZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-23(2)13-10-8-12(9-11-13)16-17-14(6-5-7-15(17)26)22-19-18(16)20(27)25(4)21(28)24(19)3/h8-11,16-17H,5-7H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 380.45 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 2055444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).