6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

C13H18BrF3N4 — CID 106192698

IUPAC6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCCc1nc(Br)cc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H18BrF3N4/c1-2-11-19-10(14)5-12(20-11)18-6-9-3-4-21(7-9)8-13(15,16)17/h5,9H,2-4,6-8H2,1H3,(H,18,19,20)
InChIKeyPNYRMAHRKHVXEW-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.10
Rot. Bonds5

About 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 106192698) has the molecular formula C13H18BrF3N4 and a molecular weight of 367.21 g/mol. Its IUPAC name is 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID106192698
Molecular FormulaC13H18BrF3N4
Molecular Weight367.21 g/mol
Exact Mass366.07
IUPAC Name6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCCc1nc(Br)cc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H18BrF3N4/c1-2-11-19-10(14)5-12(20-11)18-6-9-3-4-21(7-9)8-13(15,16)17/h5,9H,2-4,6-8H2,1H3,(H,18,19,20)
InChIKeyPNYRMAHRKHVXEW-UHFFFAOYSA-N
XLogP3.10
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 106192698) is 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is CCc1nc(Br)cc(NCC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is PNYRMAHRKHVXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N4/c1-2-11-19-10(14)5-12(20-11)18-6-9-3-4-21(7-9)8-13(15,16)17/h5,9H,2-4,6-8H2,1H3,(H,18,19,20).
What are the key properties of 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 367.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 106192698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).