N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

C16H16F3N3O2 — CID 175176895

IUPACN-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1cc(CNc2ncccn2)cc(OCC2CC2)c1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-7-12(9-22-15-20-4-1-5-21-15)6-13(8-14)23-10-11-2-3-11/h1,4-8,11H,2-3,9-10H2,(H,20,21,22)
InChIKeyKCGOHHXGPMSLQW-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.78
Rot. Bonds7

About N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine

N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (PubChem CID 175176895) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
PubChem CID175176895
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC NameN-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1cc(CNc2ncccn2)cc(OCC2CC2)c1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-7-12(9-22-15-20-4-1-5-21-15)6-13(8-14)23-10-11-2-3-11/h1,4-8,11H,2-3,9-10H2,(H,20,21,22)
InChIKeyKCGOHHXGPMSLQW-UHFFFAOYSA-N
XLogP3.78
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (CID 175176895) is N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is FC(F)(F)Oc1cc(CNc2ncccn2)cc(OCC2CC2)c1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is KCGOHHXGPMSLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-7-12(9-22-15-20-4-1-5-21-15)6-13(8-14)23-10-11-2-3-11/h1,4-8,11H,2-3,9-10H2,(H,20,21,22).
What are the key properties of N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 339.32 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 175176895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).