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

C23H27N3O5S — CID 135465028

IUPAC8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C23H27N3O5S/c1-23(2)9-12-17(13(27)10-23)16(18-20(24-12)25-22(32-6)26-21(18)28)11-7-14(29-3)19(31-5)15(8-11)30-4/h7-8,16H,9-10H2,1-6H3,(H2,24,25,26,28)
InChIKeyLLSXOSGMXORJKH-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.72
Rot. Bonds5

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

8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135465028) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135465028
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C23H27N3O5S/c1-23(2)9-12-17(13(27)10-23)16(18-20(24-12)25-22(32-6)26-21(18)28)11-7-14(29-3)19(31-5)15(8-11)30-4/h7-8,16H,9-10H2,1-6H3,(H2,24,25,26,28)
InChIKeyLLSXOSGMXORJKH-UHFFFAOYSA-N
XLogP3.72
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712325
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
5-(4-hydroxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135492031
5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535178
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535229
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
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
(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
(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135721271
(5S)-5-(3,4-dimethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747848
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
5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535227

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135465028) is 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is LLSXOSGMXORJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-23(2)9-12-17(13(27)10-23)16(18-20(24-12)25-22(32-6)26-21(18)28)11-7-14(29-3)19(31-5)15(8-11)30-4/h7-8,16H,9-10H2,1-6H3,(H2,24,25,26,28).
What are the key properties of 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 457.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135465028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).