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

C25H22BrN3O2S — CID 135535013

IUPAC5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(Br)c2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C25H22BrN3O2S/c1-14-8-10-15(11-9-14)13-32-25-28-23-22(24(31)29-25)20(16-4-2-5-17(26)12-16)21-18(27-23)6-3-7-19(21)30/h2,4-5,8-12,20H,3,6-7,13H2,1H3,(H2,27,28,29,31)
InChIKeyZGBRJPHIQLLBMQ-UHFFFAOYSA-N
MW508.44 g/mol
LogP5.70
Rot. Bonds4

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

5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135535013) has the molecular formula C25H22BrN3O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135535013
Molecular FormulaC25H22BrN3O2S
Molecular Weight508.44 g/mol
Exact Mass507.06
IUPAC Name5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(Br)c2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C25H22BrN3O2S/c1-14-8-10-15(11-9-14)13-32-25-28-23-22(24(31)29-25)20(16-4-2-5-17(26)12-16)21-18(27-23)6-3-7-19(21)30/h2,4-5,8-12,20H,3,6-7,13H2,1H3,(H2,27,28,29,31)
InChIKeyZGBRJPHIQLLBMQ-UHFFFAOYSA-N
XLogP5.70
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135535013) is 5-(3-bromophenyl)-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-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(Br)c2)C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ZGBRJPHIQLLBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2S/c1-14-8-10-15(11-9-14)13-32-25-28-23-22(24(31)29-25)20(16-4-2-5-17(26)12-16)21-18(27-23)6-3-7-19(21)30/h2,4-5,8-12,20H,3,6-7,13H2,1H3,(H2,27,28,29,31).
What are the key properties of 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 508.44 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135535013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).