N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine

C12H18F3N3 — CID 171565519

IUPACN-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCC(CCC)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C12H18F3N3/c1-3-5-10(6-4-2)18-11-16-7-9(8-17-11)12(13,14)15/h7-8,10H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyHXWUFFREZBREBK-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.88
Rot. Bonds6

About N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine

N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171565519) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171565519
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC NameN-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCC(CCC)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C12H18F3N3/c1-3-5-10(6-4-2)18-11-16-7-9(8-17-11)12(13,14)15/h7-8,10H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyHXWUFFREZBREBK-UHFFFAOYSA-N
XLogP3.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine (CID 171565519) is N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine is CCCC(CCC)Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HXWUFFREZBREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-3-5-10(6-4-2)18-11-16-7-9(8-17-11)12(13,14)15/h7-8,10H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine?
N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 261.29 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171565519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).