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

C24H29N3O4S — CID 135405644

IUPAC2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H29N3O4S/c1-5-6-9-32-23-26-21-20(22(30)27-23)18(13-7-8-15(28)17(10-13)31-4)19-14(25-21)11-24(2,3)12-16(19)29/h7-8,10,18,28H,5-6,9,11-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyRLANDJRQBXLNJS-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.58
Rot. Bonds6

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

2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405644) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405644
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H29N3O4S/c1-5-6-9-32-23-26-21-20(22(30)27-23)18(13-7-8-15(28)17(10-13)31-4)19-14(25-21)11-24(2,3)12-16(19)29/h7-8,10,18,28H,5-6,9,11-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyRLANDJRQBXLNJS-UHFFFAOYSA-N
XLogP4.58
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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
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)-8,8-dimethyl-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535065
2-butylsulfanyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405643
5-(4-hydroxy-3-iodo-5-methoxyphenyl)-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535178
(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)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878432
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
(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
5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712365
8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712376
2-butylsulfanyl-8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405636

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 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) is 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is RLANDJRQBXLNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-5-6-9-32-23-26-21-20(22(30)27-23)18(13-7-8-15(28)17(10-13)31-4)19-14(25-21)11-24(2,3)12-16(19)29/h7-8,10,18,28H,5-6,9,11-12H2,1-4H3,(H2,25,26,27,30).
What are the key properties of 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 455.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).