3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one

C28H20BrFN4OS — CID 158833659

IUPAC3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one
SMILESCSc1nc(-c2ccccc2F)n(-c2ccc(Br)cc2)c(=O)c1/C=N/Cc1ccc2ccccc2n1
InChIInChI=1S/C28H20BrFN4OS/c1-36-27-23(17-31-16-20-13-10-18-6-2-5-9-25(18)32-20)28(35)34(21-14-11-19(29)12-15-21)26(33-27)22-7-3-4-8-24(22)30/h2-15,17H,16H2,1H3/b31-17+
InChIKeyMIYSYYBOXXKEQN-KBVAKVRCSA-N
MW559.46 g/mol
LogP6.69
Rot. Bonds6

About 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one

3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one (PubChem CID 158833659) has the molecular formula C28H20BrFN4OS and a molecular weight of 559.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one
PubChem CID158833659
Molecular FormulaC28H20BrFN4OS
Molecular Weight559.46 g/mol
Exact Mass558.05
IUPAC Name3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one
SMILESCSc1nc(-c2ccccc2F)n(-c2ccc(Br)cc2)c(=O)c1/C=N/Cc1ccc2ccccc2n1
InChIInChI=1S/C28H20BrFN4OS/c1-36-27-23(17-31-16-20-13-10-18-6-2-5-9-25(18)32-20)28(35)34(21-14-11-19(29)12-15-21)26(33-27)22-7-3-4-8-24(22)30/h2-15,17H,16H2,1H3/b31-17+
InChIKeyMIYSYYBOXXKEQN-KBVAKVRCSA-N
XLogP6.69
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one (CID 158833659) is 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one is CSc1nc(-c2ccccc2F)n(-c2ccc(Br)cc2)c(=O)c1/C=N/Cc1ccc2ccccc2n1.
What is the InChIKey of 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one?
The InChIKey is MIYSYYBOXXKEQN-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H20BrFN4OS/c1-36-27-23(17-31-16-20-13-10-18-6-2-5-9-25(18)32-20)28(35)34(21-14-11-19(29)12-15-21)26(33-27)22-7-3-4-8-24(22)30/h2-15,17H,16H2,1H3/b31-17+.
What are the key properties of 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one?
3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one has a molecular weight of 559.46 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2-fluorophenyl)-6-methylsulfanyl-5-(quinolin-2-ylmethyliminomethyl)pyrimidin-4-one is sourced from PubChem (CID 158833659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).