(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C26H26N4O3S — CID 136910784

IUPAC(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3cccnc3)[nH]c(=O)c21
InChIInChI=1S/C26H26N4O3S/c1-26(2)11-17-21(18(31)12-26)20(16-8-4-5-9-19(16)33-3)22-23(28-17)29-25(30-24(22)32)34-14-15-7-6-10-27-13-15/h4-10,13,20H,11-12,14H2,1-3H3,(H2,28,29,30,32)/t20-/m1/s1
InChIKeyMNOZNGWXGUUMIX-HXUWFJFHSA-N
MW474.59 g/mol
LogP4.67
Rot. Bonds5

About (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136910784) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136910784
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3cccnc3)[nH]c(=O)c21
InChIInChI=1S/C26H26N4O3S/c1-26(2)11-17-21(18(31)12-26)20(16-8-4-5-9-19(16)33-3)22-23(28-17)29-25(30-24(22)32)34-14-15-7-6-10-27-13-15/h4-10,13,20H,11-12,14H2,1-3H3,(H2,28,29,30,32)/t20-/m1/s1
InChIKeyMNOZNGWXGUUMIX-HXUWFJFHSA-N
XLogP4.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878422
5-(2,3-dimethoxyphenyl)-8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535208
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
(5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136799631
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135656726
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
5-(2-ethoxyphenyl)-8,8-dimethyl-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712390
8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135417519
5-(4-methoxyphenyl)-8,8-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135817211
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136910784) is (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3cccnc3)[nH]c(=O)c21.
What is the InChIKey of (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is MNOZNGWXGUUMIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-26(2)11-17-21(18(31)12-26)20(16-8-4-5-9-19(16)33-3)22-23(28-17)29-25(30-24(22)32)34-14-15-7-6-10-27-13-15/h4-10,13,20H,11-12,14H2,1-3H3,(H2,28,29,30,32)/t20-/m1/s1.
What are the key properties of (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 474.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-methoxyphenyl)-8,8-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136910784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).