3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile

C11H13F3N4 — CID 64586626

IUPAC3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4/c1-3-18(7-8(2)6-15)10-16-5-4-9(17-10)11(12,13)14/h4-5,8H,3,7H2,1-2H3
InChIKeyCUGHLCYBBOQWKA-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.48
Rot. Bonds4

About 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile

3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile (PubChem CID 64586626) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile
PubChem CID64586626
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N4/c1-3-18(7-8(2)6-15)10-16-5-4-9(17-10)11(12,13)14/h4-5,8H,3,7H2,1-2H3
InChIKeyCUGHLCYBBOQWKA-UHFFFAOYSA-N
XLogP2.48
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile (CID 64586626) is 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile?
The InChIKey is CUGHLCYBBOQWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4/c1-3-18(7-8(2)6-15)10-16-5-4-9(17-10)11(12,13)14/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile?
3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile has a molecular weight of 258.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 64586626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).