4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H17F3N4O — CID 114565095

IUPAC4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(CC1CCCOC1)c1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C12H17F3N4O/c1-19(6-8-3-2-4-20-7-8)10-5-9(12(13,14)15)17-11(16)18-10/h5,8H,2-4,6-7H2,1H3,(H2,16,17,18)
InChIKeyTUAAQULQPMFTDW-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.94
Rot. Bonds3

About 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565095) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565095
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(CC1CCCOC1)c1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C12H17F3N4O/c1-19(6-8-3-2-4-20-7-8)10-5-9(12(13,14)15)17-11(16)18-10/h5,8H,2-4,6-7H2,1H3,(H2,16,17,18)
InChIKeyTUAAQULQPMFTDW-UHFFFAOYSA-N
XLogP1.94
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565095) is 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is CN(CC1CCCOC1)c1cc(C(F)(F)F)nc(N)n1.
What is the InChIKey of 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is TUAAQULQPMFTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-19(6-8-3-2-4-20-7-8)10-5-9(12(13,14)15)17-11(16)18-10/h5,8H,2-4,6-7H2,1H3,(H2,16,17,18).
What are the key properties of 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 290.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(oxan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).