4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine

C12H9Cl2FN2S — CID 80550367

IUPAC4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
SMILESCc1cccc(SCc2nc(Cl)c(F)c(Cl)n2)c1
InChIInChI=1S/C12H9Cl2FN2S/c1-7-3-2-4-8(5-7)18-6-9-16-11(13)10(15)12(14)17-9/h2-5H,6H2,1H3
InChIKeyAXJYBJHLMCBFDU-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.52
Rot. Bonds3

About 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine

4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine (PubChem CID 80550367) has the molecular formula C12H9Cl2FN2S and a molecular weight of 303.19 g/mol. Its IUPAC name is 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
PubChem CID80550367
Molecular FormulaC12H9Cl2FN2S
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC Name4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
SMILESCc1cccc(SCc2nc(Cl)c(F)c(Cl)n2)c1
InChIInChI=1S/C12H9Cl2FN2S/c1-7-3-2-4-8(5-7)18-6-9-16-11(13)10(15)12(14)17-9/h2-5H,6H2,1H3
InChIKeyAXJYBJHLMCBFDU-UHFFFAOYSA-N
XLogP4.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine?
The IUPAC name of 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine (CID 80550367) is 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine?
The canonical SMILES for 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine is Cc1cccc(SCc2nc(Cl)c(F)c(Cl)n2)c1.
What is the InChIKey of 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine?
The InChIKey is AXJYBJHLMCBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2S/c1-7-3-2-4-8(5-7)18-6-9-16-11(13)10(15)12(14)17-9/h2-5H,6H2,1H3.
What are the key properties of 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine?
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine has a molecular weight of 303.19 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine is sourced from PubChem (CID 80550367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).