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

C20H18F3N3O3 — CID 22331430

IUPAC1,3-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(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
InChIKeyMJPCGTCTXFJNKC-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.67
Rot. Bonds1

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

1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 22331430) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 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 Name1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID22331430
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name1,3-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(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
InChIKeyMJPCGTCTXFJNKC-UHFFFAOYSA-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

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3-methyl-5-[(3-methylphenyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
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3-methyl-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
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3-(2-methoxyethyl)-6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
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5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 18866915
2-[3-Fluoro-5-(trifluoromethyl)phenyl]-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
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13-Ethyl-8-(4-methylphenyl)-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
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5-(4-chlorophenyl)-1,3,8,8-tetramethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4895444

Frequently Asked Questions

What is the IUPAC name of 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 1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 22331430) is 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 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 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(c1cccc(C(F)(F)F)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
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 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 22331430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).