2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H17F3N4O — CID 114564201

IUPAC2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(NC2CCOCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-2-16-11-18-9(12(13,14)15)7-10(19-11)17-8-3-5-20-6-4-8/h7-8H,2-6H2,1H3,(H2,16,17,18,19)
InChIKeyJJKVVASYVGYZHH-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.52
Rot. Bonds4

About 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114564201) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114564201
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(NC2CCOCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O/c1-2-16-11-18-9(12(13,14)15)7-10(19-11)17-8-3-5-20-6-4-8/h7-8H,2-6H2,1H3,(H2,16,17,18,19)
InChIKeyJJKVVASYVGYZHH-UHFFFAOYSA-N
XLogP2.52
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114564201) is 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(NC2CCOCC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JJKVVASYVGYZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-2-16-11-18-9(12(13,14)15)7-10(19-11)17-8-3-5-20-6-4-8/h7-8H,2-6H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 290.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-(oxan-4-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114564201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).