5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine

C9H9BrClF3N2O — CID 79954590

IUPAC5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESCOCc1nc(CCC(F)(F)F)nc(Cl)c1Br
InChIInChI=1S/C9H9BrClF3N2O/c1-17-4-5-7(10)8(11)16-6(15-5)2-3-9(12,13)14/h2-4H2,1H3
InChIKeyBCMYBCZVQSVFBP-UHFFFAOYSA-N
MW333.54 g/mol
LogP3.53
Rot. Bonds4

About 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine

5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 79954590) has the molecular formula C9H9BrClF3N2O and a molecular weight of 333.54 g/mol. Its IUPAC name is 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID79954590
Molecular FormulaC9H9BrClF3N2O
Molecular Weight333.54 g/mol
Exact Mass331.95
IUPAC Name5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine
SMILESCOCc1nc(CCC(F)(F)F)nc(Cl)c1Br
InChIInChI=1S/C9H9BrClF3N2O/c1-17-4-5-7(10)8(11)16-6(15-5)2-3-9(12,13)14/h2-4H2,1H3
InChIKeyBCMYBCZVQSVFBP-UHFFFAOYSA-N
XLogP3.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 53.53
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-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine (CID 79954590) is 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine is COCc1nc(CCC(F)(F)F)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is BCMYBCZVQSVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF3N2O/c1-17-4-5-7(10)8(11)16-6(15-5)2-3-9(12,13)14/h2-4H2,1H3.
What are the key properties of 5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine?
5-bromo-4-chloro-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 333.54 g/mol, XLogP of 3.53, 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-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 79954590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).