5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine

C11H6Br2Cl2N2S — CID 66316000

IUPAC5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
SMILESClc1nc(CSc2cccc(Br)c2)nc(Cl)c1Br
InChIInChI=1S/C11H6Br2Cl2N2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(14)9(13)11(15)17-8/h1-4H,5H2
InChIKeyGXRMJNZXYVKZOE-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.60
Rot. Bonds3

About 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine

5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine (PubChem CID 66316000) has the molecular formula C11H6Br2Cl2N2S and a molecular weight of 428.96 g/mol. Its IUPAC name is 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
PubChem CID66316000
Molecular FormulaC11H6Br2Cl2N2S
Molecular Weight428.96 g/mol
Exact Mass425.80
IUPAC Name5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
SMILESClc1nc(CSc2cccc(Br)c2)nc(Cl)c1Br
InChIInChI=1S/C11H6Br2Cl2N2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(14)9(13)11(15)17-8/h1-4H,5H2
InChIKeyGXRMJNZXYVKZOE-UHFFFAOYSA-N
XLogP5.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
CID 80550465
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine
CID 66143933
2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine
CID 79245716
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431448
2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline
CID 10121028
2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 66161023
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367
2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine
CID 66302158

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine?
The IUPAC name of 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine (CID 66316000) is 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine.
What is the SMILES notation for 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine?
The canonical SMILES for 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine is Clc1nc(CSc2cccc(Br)c2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine?
The InChIKey is GXRMJNZXYVKZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2Cl2N2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(14)9(13)11(15)17-8/h1-4H,5H2.
What are the key properties of 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine?
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine has a molecular weight of 428.96 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine is sourced from PubChem (CID 66316000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).