3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine

C14H22F3N3 — CID 62745094

IUPAC3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine
SMILESCc1nc(CC(F)(F)F)nc(C)c1CCCNC(C)C
InChIInChI=1S/C14H22F3N3/c1-9(2)18-7-5-6-12-10(3)19-13(20-11(12)4)8-14(15,16)17/h9,18H,5-8H2,1-4H3
InChIKeyHIBFVGVNPZGUAS-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.13
Rot. Bonds6

About 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine

3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 62745094) has the molecular formula C14H22F3N3 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine
PubChem CID62745094
Molecular FormulaC14H22F3N3
Molecular Weight289.35 g/mol
Exact Mass289.18
IUPAC Name3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine
SMILESCc1nc(CC(F)(F)F)nc(C)c1CCCNC(C)C
InChIInChI=1S/C14H22F3N3/c1-9(2)18-7-5-6-12-10(3)19-13(20-11(12)4)8-14(15,16)17/h9,18H,5-8H2,1-4H3
InChIKeyHIBFVGVNPZGUAS-UHFFFAOYSA-N
XLogP3.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine (CID 62745094) is 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine is Cc1nc(CC(F)(F)F)nc(C)c1CCCNC(C)C.
What is the InChIKey of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is HIBFVGVNPZGUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3/c1-9(2)18-7-5-6-12-10(3)19-13(20-11(12)4)8-14(15,16)17/h9,18H,5-8H2,1-4H3.
What are the key properties of 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine?
3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 289.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62745094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).