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

C21H23N3O3S — CID 135403668

IUPAC5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyFAYRYOFLEZZUEF-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.70
Rot. Bonds3

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

5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135403668) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135403668
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyFAYRYOFLEZZUEF-UHFFFAOYSA-N
XLogP3.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135403668) is 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is FAYRYOFLEZZUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26).
What are the key properties of 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 397.50 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135403668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).