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

C24H29N3O2S — CID 135405567

IUPAC2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H29N3O2S/c1-6-14(3)30-23-26-21-20(22(29)27-23)18(15-9-7-13(2)8-10-15)19-16(25-21)11-24(4,5)12-17(19)28/h7-10,14,18H,6,11-12H2,1-5H3,(H2,25,26,27,29)
InChIKeyWLTIBCRGVCPLMC-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.17
Rot. Bonds4

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

2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405567) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405567
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H29N3O2S/c1-6-14(3)30-23-26-21-20(22(29)27-23)18(15-9-7-13(2)8-10-15)19-16(25-21)11-24(4,5)12-17(19)28/h7-10,14,18H,6,11-12H2,1-5H3,(H2,25,26,27,29)
InChIKeyWLTIBCRGVCPLMC-UHFFFAOYSA-N
XLogP5.17
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786
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
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
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
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
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(4-chlorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135556809
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
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5R)-2-[(2R)-butan-2-yl]sulfanyl-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768469
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
2-butan-2-ylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405499
N-benzyl-2-[[8,8-dimethyl-5-(4-methylphenyl)-4,6-dioxo-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinolin-2-yl]sulfanyl]acetamide
CID 135572421

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 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) is 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is WLTIBCRGVCPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-6-14(3)30-23-26-21-20(22(29)27-23)18(15-9-7-13(2)8-10-15)19-16(25-21)11-24(4,5)12-17(19)28/h7-10,14,18H,6,11-12H2,1-5H3,(H2,25,26,27,29).
What are the key properties of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 423.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).