6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C9H11F3N4 — CID 123834756

IUPAC6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILES[H]/N=C(\C)c1ncnc(NCC(F)(F)F)c1C
InChIInChI=1S/C9H11F3N4/c1-5-7(6(2)13)15-4-16-8(5)14-3-9(10,11)12/h4,13H,3H2,1-2H3,(H,14,15,16)/b13-6+
InChIKeyCXEJIHWXDDYZOI-AWNIVKPZSA-N
MW232.21 g/mol
LogP2.15
Rot. Bonds3

About 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 123834756) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID123834756
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILES[H]/N=C(\C)c1ncnc(NCC(F)(F)F)c1C
InChIInChI=1S/C9H11F3N4/c1-5-7(6(2)13)15-4-16-8(5)14-3-9(10,11)12/h4,13H,3H2,1-2H3,(H,14,15,16)/b13-6+
InChIKeyCXEJIHWXDDYZOI-AWNIVKPZSA-N
XLogP2.15
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 123834756) is 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is [H]/N=C(\C)c1ncnc(NCC(F)(F)F)c1C.
What is the InChIKey of 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is CXEJIHWXDDYZOI-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H11F3N4/c1-5-7(6(2)13)15-4-16-8(5)14-3-9(10,11)12/h4,13H,3H2,1-2H3,(H,14,15,16)/b13-6+.
What are the key properties of 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 232.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethanimidoyl-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 123834756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).