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

C26H23ClFN3O2S — CID 135572462

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3Cl)[nH]c(=O)c1C2c1ccccc1
InChIInChI=1S/C26H23ClFN3O2S/c1-26(2)11-18-21(19(32)12-26)20(14-6-4-3-5-7-14)22-23(29-18)30-25(31-24(22)33)34-13-15-8-9-16(28)10-17(15)27/h3-10,20H,11-13H2,1-2H3,(H2,29,30,31,33)
InChIKeyHDKROKZZQSZRCC-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.06
Rot. Bonds4

About 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

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 (PubChem CID 135572462) has the molecular formula C26H23ClFN3O2S and a molecular weight of 496.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135572462
Molecular FormulaC26H23ClFN3O2S
Molecular Weight496.01 g/mol
Exact Mass495.12
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3Cl)[nH]c(=O)c1C2c1ccccc1
InChIInChI=1S/C26H23ClFN3O2S/c1-26(2)11-18-21(19(32)12-26)20(14-6-4-3-5-7-14)22-23(29-18)30-25(31-24(22)33)34-13-15-8-9-16(28)10-17(15)27/h3-10,20H,11-13H2,1-2H3,(H2,29,30,31,33)
InChIKeyHDKROKZZQSZRCC-UHFFFAOYSA-N
XLogP6.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135656726
(5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136799631
(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
(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
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136899071
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935388
(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
(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
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935390
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
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3Cl)[nH]c(=O)c1C2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HDKROKZZQSZRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2S/c1-26(2)11-18-21(19(32)12-26)20(14-6-4-3-5-7-14)22-23(29-18)30-25(31-24(22)33)34-13-15-8-9-16(28)10-17(15)27/h3-10,20H,11-13H2,1-2H3,(H2,29,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 496.01 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135572462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).