4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C13H17F3N4O — CID 75379854

IUPAC4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cc(C(F)(F)F)nc(NC2CC3CCC2O3)n1
InChIInChI=1S/C13H17F3N4O/c1-20(2)11-6-10(13(14,15)16)18-12(19-11)17-8-5-7-3-4-9(8)21-7/h6-9H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyMHHSNGFDVNPHGS-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.29
Rot. Bonds3

About 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 75379854) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID75379854
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cc(C(F)(F)F)nc(NC2CC3CCC2O3)n1
InChIInChI=1S/C13H17F3N4O/c1-20(2)11-6-10(13(14,15)16)18-12(19-11)17-8-5-7-3-4-9(8)21-7/h6-9H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyMHHSNGFDVNPHGS-UHFFFAOYSA-N
XLogP2.29
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 75379854) is 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is CN(C)c1cc(C(F)(F)F)nc(NC2CC3CCC2O3)n1.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is MHHSNGFDVNPHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-20(2)11-6-10(13(14,15)16)18-12(19-11)17-8-5-7-3-4-9(8)21-7/h6-9H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 302.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 75379854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).