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

C24H20F3N3O4 — CID 41374025

IUPAC(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C24H20F3N3O4/c1-23(2)9-13-17(14(31)10-23)18(19-20(28-13)29-22(33)30-21(19)32)16-7-6-15(34-16)11-4-3-5-12(8-11)24(25,26)27/h3-8,18H,9-10H2,1-2H3,(H3,28,29,30,32,33)/t18-/m0/s1
InChIKeyPBEHSIOTUKGCPW-SFHVURJKSA-N
MW471.44 g/mol
LogP4.54
Rot. Bonds2

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

(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 41374025) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID41374025
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C24H20F3N3O4/c1-23(2)9-13-17(14(31)10-23)18(19-20(28-13)29-22(33)30-21(19)32)16-7-6-15(34-16)11-4-3-5-12(8-11)24(25,26)27/h3-8,18H,9-10H2,1-2H3,(H3,28,29,30,32,33)/t18-/m0/s1
InChIKeyPBEHSIOTUKGCPW-SFHVURJKSA-N
XLogP4.54
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 41374025) is (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is PBEHSIOTUKGCPW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-23(2)9-13-17(14(31)10-23)18(19-20(28-13)29-22(33)30-21(19)32)16-7-6-15(34-16)11-4-3-5-12(8-11)24(25,26)27/h3-8,18H,9-10H2,1-2H3,(H3,28,29,30,32,33)/t18-/m0/s1.
What are the key properties of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 471.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 41374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).