2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C26H26ClN3O2S — CID 135906322

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2C(C1)Nc1nc(SCc3cccc(Cl)c3)[nH]c(=O)c1C2c1ccccc1
InChIInChI=1S/C26H26ClN3O2S/c1-26(2)12-18-21(19(31)13-26)20(16-8-4-3-5-9-16)22-23(28-18)29-25(30-24(22)32)33-14-15-7-6-10-17(27)11-15/h3-11,18,20-21H,12-14H2,1-2H3,(H2,28,29,30,32)
InChIKeyJZNSVFGADCUDNN-UHFFFAOYSA-N
MW480.03 g/mol
LogP5.65
Rot. Bonds4

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

2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135906322) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135906322
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2C(C1)Nc1nc(SCc3cccc(Cl)c3)[nH]c(=O)c1C2c1ccccc1
InChIInChI=1S/C26H26ClN3O2S/c1-26(2)12-18-21(19(31)13-26)20(16-8-4-3-5-9-16)22-23(28-18)29-25(30-24(22)32)33-14-15-7-6-10-17(27)11-15/h3-11,18,20-21H,12-14H2,1-2H3,(H2,28,29,30,32)
InChIKeyJZNSVFGADCUDNN-UHFFFAOYSA-N
XLogP5.65
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135415774
(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909912
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dimethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909955
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751971
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
(5R)-2-benzylsulfanyl-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885140
(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
4-[(5S,5aR)-2-benzylsulfanyl-4,6-dioxo-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 135748907
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135906322) is 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2C(C1)Nc1nc(SCc3cccc(Cl)c3)[nH]c(=O)c1C2c1ccccc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is JZNSVFGADCUDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S/c1-26(2)12-18-21(19(31)13-26)20(16-8-4-3-5-9-16)22-23(28-18)29-25(30-24(22)32)33-14-15-7-6-10-17(27)11-15/h3-11,18,20-21H,12-14H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 480.03 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-phenyl-5,5a,7,9,9a,10-hexahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135906322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).