methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate

C17H18F3N3O2 — CID 156540976

IUPACmethyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cccc(-c2cc(C(F)(F)F)nc(N)n2)c1
InChIInChI=1S/C17H18F3N3O2/c1-16(2,14(24)25-3)9-10-5-4-6-11(7-10)12-8-13(17(18,19)20)23-15(21)22-12/h4-8H,9H2,1-3H3,(H2,21,22,23)
InChIKeyLENXNKYBDMEMQS-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.49
Rot. Bonds4

About methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate

methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate (PubChem CID 156540976) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate
PubChem CID156540976
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Namemethyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cccc(-c2cc(C(F)(F)F)nc(N)n2)c1
InChIInChI=1S/C17H18F3N3O2/c1-16(2,14(24)25-3)9-10-5-4-6-11(7-10)12-8-13(17(18,19)20)23-15(21)22-12/h4-8H,9H2,1-3H3,(H2,21,22,23)
InChIKeyLENXNKYBDMEMQS-UHFFFAOYSA-N
XLogP3.49
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate (CID 156540976) is methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cccc(-c2cc(C(F)(F)F)nc(N)n2)c1.
What is the InChIKey of methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate?
The InChIKey is LENXNKYBDMEMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-16(2,14(24)25-3)9-10-5-4-6-11(7-10)12-8-13(17(18,19)20)23-15(21)22-12/h4-8H,9H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate?
methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate has a molecular weight of 353.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156540976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).