4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

C11H15F3N4O2 — CID 106770987

IUPAC4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(NCC2COCCO2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2/c1-15-8-4-9(18-10(17-8)11(12,13)14)16-5-7-6-19-2-3-20-7/h4,7H,2-3,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyVAGJKGQIGTYNID-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.36
Rot. Bonds4

About 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106770987) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106770987
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(NCC2COCCO2)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2/c1-15-8-4-9(18-10(17-8)11(12,13)14)16-5-7-6-19-2-3-20-7/h4,7H,2-3,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyVAGJKGQIGTYNID-UHFFFAOYSA-N
XLogP1.36
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106770987) is 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CNc1cc(NCC2COCCO2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is VAGJKGQIGTYNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-15-8-4-9(18-10(17-8)11(12,13)14)16-5-7-6-19-2-3-20-7/h4,7H,2-3,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 292.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,4-dioxan-2-ylmethyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106770987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).