2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

C9H13F3N4 — CID 80955544

IUPAC2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(NCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4/c1-5(2)8-15-6(13)3-7(16-8)14-4-9(10,11)12/h3,5H,4H2,1-2H3,(H3,13,14,15,16)
InChIKeyKMKKKMLLOWSGHG-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.16
Rot. Bonds3

About 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (PubChem CID 80955544) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
PubChem CID80955544
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(NCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4/c1-5(2)8-15-6(13)3-7(16-8)14-4-9(10,11)12/h3,5H,4H2,1-2H3,(H3,13,14,15,16)
InChIKeyKMKKKMLLOWSGHG-UHFFFAOYSA-N
XLogP2.16
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (CID 80955544) is 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is CC(C)c1nc(N)cc(NCC(F)(F)F)n1.
What is the InChIKey of 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The InChIKey is KMKKKMLLOWSGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-5(2)8-15-6(13)3-7(16-8)14-4-9(10,11)12/h3,5H,4H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine has a molecular weight of 234.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80955544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).