5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine

C12H16BrClN2S — CID 66294627

IUPAC5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine
SMILESCCc1nc(CSC2CCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H16BrClN2S/c1-2-9-11(13)12(14)16-10(15-9)7-17-8-5-3-4-6-8/h8H,2-7H2,1H3
InChIKeyAQLZPJHGHUQRFU-UHFFFAOYSA-N
MW335.70 g/mol
LogP4.63
Rot. Bonds4

About 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine

5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine (PubChem CID 66294627) has the molecular formula C12H16BrClN2S and a molecular weight of 335.70 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine
PubChem CID66294627
Molecular FormulaC12H16BrClN2S
Molecular Weight335.70 g/mol
Exact Mass333.99
IUPAC Name5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine
SMILESCCc1nc(CSC2CCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H16BrClN2S/c1-2-9-11(13)12(14)16-10(15-9)7-17-8-5-3-4-6-8/h8H,2-7H2,1H3
InChIKeyAQLZPJHGHUQRFU-UHFFFAOYSA-N
XLogP4.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine (CID 66294627) is 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine is CCc1nc(CSC2CCCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine?
The InChIKey is AQLZPJHGHUQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2S/c1-2-9-11(13)12(14)16-10(15-9)7-17-8-5-3-4-6-8/h8H,2-7H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine?
5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine has a molecular weight of 335.70 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine is sourced from PubChem (CID 66294627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).