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

C20H18F3N3O3 — CID 51417633

IUPAC(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H18F3N3O3/c1-25-17-16(18(28)26(2)19(25)29)14(15-12(24-17)7-4-8-13(15)27)10-5-3-6-11(9-10)20(21,22)23/h3,5-6,9,14,24H,4,7-8H2,1-2H3/t14-/m0/s1
InChIKeyMJPCGTCTXFJNKC-AWEZNQCLSA-N
MW405.38 g/mol
LogP2.67
Rot. Bonds1

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

(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 51417633) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID51417633
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H18F3N3O3/c1-25-17-16(18(28)26(2)19(25)29)14(15-12(24-17)7-4-8-13(15)27)10-5-3-6-11(9-10)20(21,22)23/h3,5-6,9,14,24H,4,7-8H2,1-2H3/t14-/m0/s1
InChIKeyMJPCGTCTXFJNKC-AWEZNQCLSA-N
XLogP2.67
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172499
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
(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
(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
(8S)-8-(3-bromophenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 7253921
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
N-(4-fluorophenyl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2949354
5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
3,3,6,6-tetramethyl-9-[3-(trifluoromethyl)phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 1147848

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (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) is (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is MJPCGTCTXFJNKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-25-17-16(18(28)26(2)19(25)29)14(15-12(24-17)7-4-8-13(15)27)10-5-3-6-11(9-10)20(21,22)23/h3,5-6,9,14,24H,4,7-8H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 405.38 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 51417633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).