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

C25H31N3O4S — CID 135405545

IUPAC2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C25H31N3O4S/c1-7-13(2)33-24-27-22-21(23(30)28-24)19(14-8-9-17(31-5)18(10-14)32-6)20-15(26-22)11-25(3,4)12-16(20)29/h8-10,13,19H,7,11-12H2,1-6H3,(H2,26,27,28,30)
InChIKeyZLWGIBXBHLPWAP-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.88
Rot. Bonds6

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

2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405545) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405545
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C25H31N3O4S/c1-7-13(2)33-24-27-22-21(23(30)28-24)19(14-8-9-17(31-5)18(10-14)32-6)20-15(26-22)11-25(3,4)12-16(20)29/h8-10,13,19H,7,11-12H2,1-6H3,(H2,26,27,28,30)
InChIKeyZLWGIBXBHLPWAP-UHFFFAOYSA-N
XLogP4.88
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405567
(5R)-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-(3-methylbutylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135968910
2-butan-2-ylsulfanyl-8,8-dimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405559
5-(4-methoxyphenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535108
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
(5R)-5-(3,4-dimethoxyphenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136761923
5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535160
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
2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405644
2-ethylsulfanyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135510885
2-butan-2-ylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405499
5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535065

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135405545) is 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ZLWGIBXBHLPWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-7-13(2)33-24-27-22-21(23(30)28-24)19(14-8-9-17(31-5)18(10-14)32-6)20-15(26-22)11-25(3,4)12-16(20)29/h8-10,13,19H,7,11-12H2,1-6H3,(H2,26,27,28,30).
What are the key properties of 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 469.61 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).