2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C25H31N3O5S — CID 135405471

IUPAC2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(OC)c(C2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-13(2)9-10-34-25-27-23-22(24(30)28-25)20(21-15(26-23)7-6-8-16(21)29)14-11-18(32-4)19(33-5)12-17(14)31-3/h11-13,20H,6-10H2,1-5H3,(H2,26,27,28,30)
InChIKeyMOHQZTYDGSZGSR-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.50
Rot. Bonds8

About 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405471) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405471
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(OC)c(C2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-13(2)9-10-34-25-27-23-22(24(30)28-25)20(21-15(26-23)7-6-8-16(21)29)14-11-18(32-4)19(33-5)12-17(14)31-3/h11-13,20H,6-10H2,1-5H3,(H2,26,27,28,30)
InChIKeyMOHQZTYDGSZGSR-UHFFFAOYSA-N
XLogP4.50
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

5-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylsulfanyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405457
(5S)-5-(2,5-dimethoxyphenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135735481
(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-butylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405417
(5R)-5-(4-hydroxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768455
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
5-(2-methoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135399403
(5S)-5-(3,4-dimethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747848
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
5-(2,3-dimethoxyphenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534940
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,5-dimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135443243
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135405471) is 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1cc(OC)c(C2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is MOHQZTYDGSZGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-13(2)9-10-34-25-27-23-22(24(30)28-25)20(21-15(26-23)7-6-8-16(21)29)14-11-18(32-4)19(33-5)12-17(14)31-3/h11-13,20H,6-10H2,1-5H3,(H2,26,27,28,30).
What are the key properties of 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 485.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-5-(2,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).