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

C20H21N3O3S — CID 135534979

IUPAC5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H21N3O3S/c1-2-10-27-20-22-18-17(19(26)23-20)15(11-6-8-12(24)9-7-11)16-13(21-18)4-3-5-14(16)25/h6-9,15,24H,2-5,10H2,1H3,(H2,21,22,23,26)
InChIKeyFXYNGIZRDMYQDD-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.54
Rot. Bonds4

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

5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135534979) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135534979
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H21N3O3S/c1-2-10-27-20-22-18-17(19(26)23-20)15(11-6-8-12(24)9-7-11)16-13(21-18)4-3-5-14(16)25/h6-9,15,24H,2-5,10H2,1H3,(H2,21,22,23,26)
InChIKeyFXYNGIZRDMYQDD-UHFFFAOYSA-N
XLogP3.54
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
5-(4-bromophenyl)-2-ethylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135480948
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768454
(5R)-5-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136910614
2-ethylsulfanyl-5-(4-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 86261316
(5R)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795057
(5S)-2-ethylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135795058
(5S)-5-(4-ethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747777

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135534979) is 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is FXYNGIZRDMYQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-10-27-20-22-18-17(19(26)23-20)15(11-6-8-12(24)9-7-11)16-13(21-18)4-3-5-14(16)25/h6-9,15,24H,2-5,10H2,1H3,(H2,21,22,23,26).
What are the key properties of 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 383.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135534979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).