2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine

C12H9BrClFN2S — CID 66143933

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine
SMILESCc1nc(CSc2cccc(Br)c2)nc(Cl)c1F
InChIInChI=1S/C12H9BrClFN2S/c1-7-11(15)12(14)17-10(16-7)6-18-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3
InChIKeyXBNVSZJXTQHPOI-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.63
Rot. Bonds3

About 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine

2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine (PubChem CID 66143933) has the molecular formula C12H9BrClFN2S and a molecular weight of 347.64 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine
PubChem CID66143933
Molecular FormulaC12H9BrClFN2S
Molecular Weight347.64 g/mol
Exact Mass345.93
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine
SMILESCc1nc(CSc2cccc(Br)c2)nc(Cl)c1F
InChIInChI=1S/C12H9BrClFN2S/c1-7-11(15)12(14)17-10(16-7)6-18-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3
InChIKeyXBNVSZJXTQHPOI-UHFFFAOYSA-N
XLogP4.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.63
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
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431448
[5-fluoro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66086639
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66087152
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 66071908
4-(3-bromophenyl)sulfanyl-6-chloro-5-methyl-2-propylpyrimidine
CID 80978438

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine (CID 66143933) is 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine is Cc1nc(CSc2cccc(Br)c2)nc(Cl)c1F.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine?
The InChIKey is XBNVSZJXTQHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2S/c1-7-11(15)12(14)17-10(16-7)6-18-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine?
2-[(3-bromophenyl)sulfanylmethyl]-4-chloro-5-fluoro-6-methylpyrimidine has a molecular weight of 347.64 g/mol, XLogP of 4.63, 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-chloro-5-fluoro-6-methylpyrimidine is sourced from PubChem (CID 66143933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).