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

C14H14F3N3O2 — CID 175171641

IUPACN-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESCCOc1cc(CNc2ncccn2)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-2-21-11-6-10(7-12(8-11)22-14(15,16)17)9-20-13-18-4-3-5-19-13/h3-8H,2,9H2,1H3,(H,18,19,20)
InChIKeyXKAOTIYWANFYGD-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.39
Rot. Bonds6

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

N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (PubChem CID 175171641) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
PubChem CID175171641
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC NameN-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
SMILESCCOc1cc(CNc2ncccn2)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-2-21-11-6-10(7-12(8-11)22-14(15,16)17)9-20-13-18-4-3-5-19-13/h3-8H,2,9H2,1H3,(H,18,19,20)
InChIKeyXKAOTIYWANFYGD-UHFFFAOYSA-N
XLogP3.39
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine (CID 175171641) is N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is CCOc1cc(CNc2ncccn2)cc(OC(F)(F)F)c1.
What is the InChIKey of N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is XKAOTIYWANFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-2-21-11-6-10(7-12(8-11)22-14(15,16)17)9-20-13-18-4-3-5-19-13/h3-8H,2,9H2,1H3,(H,18,19,20).
What are the key properties of N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine?
N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 313.28 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 175171641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).