5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C28H29FN4O2S — CID 135712319

IUPAC5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C28H29FN4O2S/c1-28(2)13-20-23(21(34)14-28)22(17-7-11-19(12-8-17)33(3)4)24-25(30-20)31-27(32-26(24)35)36-15-16-5-9-18(29)10-6-16/h5-12,22H,13-15H2,1-4H3,(H2,30,31,32,35)
InChIKeyGTKGXVCIOGGFNW-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.47
Rot. Bonds5

About 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712319) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135712319
Molecular FormulaC28H29FN4O2S
Molecular Weight504.63 g/mol
Exact Mass504.20
IUPAC Name5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C28H29FN4O2S/c1-28(2)13-20-23(21(34)14-28)22(17-7-11-19(12-8-17)33(3)4)24-25(30-20)31-27(32-26(24)35)36-15-16-5-9-18(29)10-6-16/h5-12,22H,13-15H2,1-4H3,(H2,30,31,32,35)
InChIKeyGTKGXVCIOGGFNW-UHFFFAOYSA-N
XLogP5.47
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772270
(5S)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136898171
(5S)-5-(4-fluorophenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761941
2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712325
(5S)-2-benzylsulfanyl-5-(3-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935371
(5R)-2-benzylsulfanyl-5-[4-(dimethylamino)phenyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136772240
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135507083
(5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878422
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135572462
(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135721271

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712319) is 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is GTKGXVCIOGGFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c1-28(2)13-20-23(21(34)14-28)22(17-7-11-19(12-8-17)33(3)4)24-25(30-20)31-27(32-26(24)35)36-15-16-5-9-18(29)10-6-16/h5-12,22H,13-15H2,1-4H3,(H2,30,31,32,35).
What are the key properties of 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 504.63 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).