5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C27H27N3O4S — CID 135535023

IUPAC5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C27H27N3O4S/c1-3-34-21-13-17(11-12-19(21)31)22-23-18(5-4-6-20(23)32)28-25-24(22)26(33)30-27(29-25)35-14-16-9-7-15(2)8-10-16/h7-13,22,31H,3-6,14H2,1-2H3,(H2,28,29,30,33)
InChIKeyWLTFBQZFCWFWRK-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.04
Rot. Bonds6

About 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535023) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135535023
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C27H27N3O4S/c1-3-34-21-13-17(11-12-19(21)31)22-23-18(5-4-6-20(23)32)28-25-24(22)26(33)30-27(29-25)35-14-16-9-7-15(2)8-10-16/h7-13,22,31H,3-6,14H2,1-2H3,(H2,28,29,30,33)
InChIKeyWLTFBQZFCWFWRK-UHFFFAOYSA-N
XLogP5.04
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

methyl 4-[2-[(4-methylphenyl)methylsulfanyl]-4,6-dioxo-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl]benzoate
CID 135535024
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535013
(5R)-5-(4-hydroxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768455
2-butylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405645
5-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylsulfanyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405457
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
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969182
(5R)-5-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136910614
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
2-benzylsulfanyl-5-(3-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135439222
(5S)-5-(4-ethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747777
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135535023) is 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)ccc1O.
What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is WLTFBQZFCWFWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-34-21-13-17(11-12-19(21)31)22-23-18(5-4-6-20(23)32)28-25-24(22)26(33)30-27(29-25)35-14-16-9-7-15(2)8-10-16/h7-13,22,31H,3-6,14H2,1-2H3,(H2,28,29,30,33).
What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 489.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).