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

C23H26BrN3O2S — CID 136878432

IUPAC(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H26BrN3O2S/c1-4-5-10-30-22-26-20-19(21(29)27-22)17(13-6-8-14(24)9-7-13)18-15(25-20)11-23(2,3)12-16(18)28/h6-9,17H,4-5,10-12H2,1-3H3,(H2,25,26,27,29)/t17-/m1/s1
InChIKeyZYIDSFDOEYXOJY-QGZVFWFLSA-N
MW488.45 g/mol
LogP5.63
Rot. Bonds5

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

(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136878432) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136878432
Molecular FormulaC23H26BrN3O2S
Molecular Weight488.45 g/mol
Exact Mass487.09
IUPAC Name(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H26BrN3O2S/c1-4-5-10-30-22-26-20-19(21(29)27-22)17(13-6-8-14(24)9-7-13)18-15(25-20)11-23(2,3)12-16(18)28/h6-9,17H,4-5,10-12H2,1-3H3,(H2,25,26,27,29)/t17-/m1/s1
InChIKeyZYIDSFDOEYXOJY-QGZVFWFLSA-N
XLogP5.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136898171
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
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
8,8-dimethyl-5-(3-methylphenyl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712376
(5S)-5-(4-bromophenyl)-8,8-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136714256
2-butylsulfanyl-8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405636
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136747786
(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
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715
8,8-dimethyl-5-(5-methylfuran-2-yl)-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712370

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (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) is (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ZYIDSFDOEYXOJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-4-5-10-30-22-26-20-19(21(29)27-22)17(13-6-8-14(24)9-7-13)18-15(25-20)11-23(2,3)12-16(18)28/h6-9,17H,4-5,10-12H2,1-3H3,(H2,25,26,27,29)/t17-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 488.45 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-2-butylsulfanyl-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136878432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).