6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine

C14H21F3N4 — CID 126546263

IUPAC6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCC(C)(C)c1cc(NC2CCN(CC(F)(F)F)C2)ncn1
InChIInChI=1S/C14H21F3N4/c1-13(2,3)11-6-12(19-9-18-11)20-10-4-5-21(7-10)8-14(15,16)17/h6,9-10H,4-5,7-8H2,1-3H3,(H,18,19,20)
InChIKeyPXJQIPQPTMASFG-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.82
Rot. Bonds3

About 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine

6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 126546263) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID126546263
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCC(C)(C)c1cc(NC2CCN(CC(F)(F)F)C2)ncn1
InChIInChI=1S/C14H21F3N4/c1-13(2,3)11-6-12(19-9-18-11)20-10-4-5-21(7-10)8-14(15,16)17/h6,9-10H,4-5,7-8H2,1-3H3,(H,18,19,20)
InChIKeyPXJQIPQPTMASFG-UHFFFAOYSA-N
XLogP2.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine (CID 126546263) is 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine is CC(C)(C)c1cc(NC2CCN(CC(F)(F)F)C2)ncn1.
What is the InChIKey of 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is PXJQIPQPTMASFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c1-13(2,3)11-6-12(19-9-18-11)20-10-4-5-21(7-10)8-14(15,16)17/h6,9-10H,4-5,7-8H2,1-3H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine?
6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 302.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 126546263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).