2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine

C11H6BrCl2FN2S — CID 80550465

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
SMILESFc1c(Cl)nc(CSc2cccc(Br)c2)nc1Cl
InChIInChI=1S/C11H6BrCl2FN2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(13)9(15)11(14)17-8/h1-4H,5H2
InChIKeyKNBQAXASCDRMTQ-UHFFFAOYSA-N
MW368.06 g/mol
LogP4.98
Rot. Bonds3

About 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine

2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine (PubChem CID 80550465) has the molecular formula C11H6BrCl2FN2S and a molecular weight of 368.06 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
PubChem CID80550465
Molecular FormulaC11H6BrCl2FN2S
Molecular Weight368.06 g/mol
Exact Mass365.88
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
SMILESFc1c(Cl)nc(CSc2cccc(Br)c2)nc1Cl
InChIInChI=1S/C11H6BrCl2FN2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(13)9(15)11(14)17-8/h1-4H,5H2
InChIKeyKNBQAXASCDRMTQ-UHFFFAOYSA-N
XLogP4.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.06
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine (CID 80550465) is 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine is Fc1c(Cl)nc(CSc2cccc(Br)c2)nc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine?
The InChIKey is KNBQAXASCDRMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2FN2S/c12-6-2-1-3-7(4-6)18-5-8-16-10(13)9(15)11(14)17-8/h1-4H,5H2.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine?
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine has a molecular weight of 368.06 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine is sourced from PubChem (CID 80550465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).