5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine

C6H6F3N5 — CID 139471727

IUPAC5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(/c1c(N)ncnc1N)C(F)(F)F
InChIInChI=1S/C6H6F3N5/c7-6(8,9)3(10)2-4(11)13-1-14-5(2)12/h1,10H,(H4,11,12,13,14)/b10-3-
InChIKeyIPYJZIWMOGCLSS-KMKOMSMNSA-N
MW205.14 g/mol
LogP0.57
Rot. Bonds1

About 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine

5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine (PubChem CID 139471727) has the molecular formula C6H6F3N5 and a molecular weight of 205.14 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine
PubChem CID139471727
Molecular FormulaC6H6F3N5
Molecular Weight205.14 g/mol
Exact Mass205.06
IUPAC Name5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(/c1c(N)ncnc1N)C(F)(F)F
InChIInChI=1S/C6H6F3N5/c7-6(8,9)3(10)2-4(11)13-1-14-5(2)12/h1,10H,(H4,11,12,13,14)/b10-3-
InChIKeyIPYJZIWMOGCLSS-KMKOMSMNSA-N
XLogP0.57
TPSA101.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine (CID 139471727) is 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine is [H]/N=C(/c1c(N)ncnc1N)C(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine?
The InChIKey is IPYJZIWMOGCLSS-KMKOMSMNSA-N. The full InChI is InChI=1S/C6H6F3N5/c7-6(8,9)3(10)2-4(11)13-1-14-5(2)12/h1,10H,(H4,11,12,13,14)/b10-3-.
What are the key properties of 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine?
5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine has a molecular weight of 205.14 g/mol, XLogP of 0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 139471727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).