(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

C26H33N3O4S — CID 135968910

IUPAC(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
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C26H33N3O4S/c1-14(2)9-10-34-25-28-23-22(24(31)29-25)20(15-7-8-18(32-5)19(11-15)33-6)21-16(27-23)12-26(3,4)13-17(21)30/h7-8,11,14,20H,9-10,12-13H2,1-6H3,(H2,27,28,29,31)/t20-/m1/s1
InChIKeyJGYJXFGXIXLUMV-HXUWFJFHSA-N
MW483.63 g/mol
LogP5.13
Rot. Bonds7

About (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

(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 (PubChem CID 135968910) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135968910
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C26H33N3O4S/c1-14(2)9-10-34-25-28-23-22(24(31)29-25)20(15-7-8-18(32-5)19(11-15)33-6)21-16(27-23)12-26(3,4)13-17(21)30/h7-8,11,14,20H,9-10,12-13H2,1-6H3,(H2,27,28,29,31)/t20-/m1/s1
InChIKeyJGYJXFGXIXLUMV-HXUWFJFHSA-N
XLogP5.13
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
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
(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
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
5-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylsulfanyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405457
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(4-phenylmethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405605
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-(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)cc1OC.
What is the InChIKey of (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?
The InChIKey is JGYJXFGXIXLUMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-14(2)9-10-34-25-28-23-22(24(31)29-25)20(15-7-8-18(32-5)19(11-15)33-6)21-16(27-23)12-26(3,4)13-17(21)30/h7-8,11,14,20H,9-10,12-13H2,1-6H3,(H2,27,28,29,31)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135968910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).