N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

C12H16F3N3O — CID 103768462

IUPACN-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(C(F)(F)F)n1)C1CCOCC1
InChIInChI=1S/C12H16F3N3O/c1-8(9-3-6-19-7-4-9)17-11-16-5-2-10(18-11)12(13,14)15/h2,5,8-9H,3-4,6-7H2,1H3,(H,16,17,18)
InChIKeyXDULAPDDCDEAMJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.72
Rot. Bonds3

About N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 103768462) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID103768462
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(C(F)(F)F)n1)C1CCOCC1
InChIInChI=1S/C12H16F3N3O/c1-8(9-3-6-19-7-4-9)17-11-16-5-2-10(18-11)12(13,14)15/h2,5,8-9H,3-4,6-7H2,1H3,(H,16,17,18)
InChIKeyXDULAPDDCDEAMJ-UHFFFAOYSA-N
XLogP2.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 103768462) is N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is CC(Nc1nccc(C(F)(F)F)n1)C1CCOCC1.
What is the InChIKey of N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XDULAPDDCDEAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-8(9-3-6-19-7-4-9)17-11-16-5-2-10(18-11)12(13,14)15/h2,5,8-9H,3-4,6-7H2,1H3,(H,16,17,18).
What are the key properties of N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 275.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 103768462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).