4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

C13H17ClF3N3 — CID 79556003

IUPAC4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCCc1nc(Cl)c(C)c(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H17ClF3N3/c1-3-10-18-11(14)8(2)12(19-10)20-6-4-5-9(7-20)13(15,16)17/h9H,3-7H2,1-2H3
InChIKeyBYBGOXSTVBFJGT-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.78
Rot. Bonds2

About 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine (PubChem CID 79556003) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
PubChem CID79556003
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCCc1nc(Cl)c(C)c(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H17ClF3N3/c1-3-10-18-11(14)8(2)12(19-10)20-6-4-5-9(7-20)13(15,16)17/h9H,3-7H2,1-2H3
InChIKeyBYBGOXSTVBFJGT-UHFFFAOYSA-N
XLogP3.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine (CID 79556003) is 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine is CCc1nc(Cl)c(C)c(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The InChIKey is BYBGOXSTVBFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3/c1-3-10-18-11(14)8(2)12(19-10)20-6-4-5-9(7-20)13(15,16)17/h9H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine has a molecular weight of 307.75 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 79556003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).