N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H17F3N4 — CID 62760659

IUPACN-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cncnc2)C1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)8-19-2-1-10(7-19)3-16-4-11-5-17-9-18-6-11/h5-6,9-10,16H,1-4,7-8H2
InChIKeyHOXACZBYQOXZCS-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.45
Rot. Bonds5

About N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 62760659) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID62760659
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC NameN-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cncnc2)C1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)8-19-2-1-10(7-19)3-16-4-11-5-17-9-18-6-11/h5-6,9-10,16H,1-4,7-8H2
InChIKeyHOXACZBYQOXZCS-UHFFFAOYSA-N
XLogP1.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 62760659) is N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCc2cncnc2)C1.
What is the InChIKey of N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is HOXACZBYQOXZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c13-12(14,15)8-19-2-1-10(7-19)3-16-4-11-5-17-9-18-6-11/h5-6,9-10,16H,1-4,7-8H2.
What are the key properties of N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 274.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 62760659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).