5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C23H25Cl2N3O2S — CID 135712406

IUPAC5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H25Cl2N3O2S/c1-11(2)10-31-22-27-20-18(21(30)28-22)16(12-6-5-7-13(24)19(12)25)17-14(26-20)8-23(3,4)9-15(17)29/h5-7,11,16H,8-10H2,1-4H3,(H2,26,27,28,30)
InChIKeyVMVAJPXJGMJGRW-UHFFFAOYSA-N
MW478.45 g/mol
LogP6.03
Rot. Bonds4

About 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135712406) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135712406
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H25Cl2N3O2S/c1-11(2)10-31-22-27-20-18(21(30)28-22)16(12-6-5-7-13(24)19(12)25)17-14(26-20)8-23(3,4)9-15(17)29/h5-7,11,16H,8-10H2,1-4H3,(H2,26,27,28,30)
InChIKeyVMVAJPXJGMJGRW-UHFFFAOYSA-N
XLogP6.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

5-(3,4-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712405
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712427
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712410
2-butan-2-ylsulfanyl-5-(2-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405535
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712437
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
(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
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878461
5-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712429
5-(3-chlorophenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535100
(5S)-8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135938425
(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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135712406) is 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC(C)CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is VMVAJPXJGMJGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c1-11(2)10-31-22-27-20-18(21(30)28-22)16(12-6-5-7-13(24)19(12)25)17-14(26-20)8-23(3,4)9-15(17)29/h5-7,11,16H,8-10H2,1-4H3,(H2,26,27,28,30).
What are the key properties of 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 478.45 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135712406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).