methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate

C15H14F3N3O2 — CID 11727100

IUPACmethyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate
SMILESCOC(=O)NCCc1cnc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O2/c1-23-14(22)19-8-7-11-9-20-13(10-5-3-2-4-6-10)21-12(11)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,22)
InChIKeyNXTBULGIRGLQBX-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.06
Rot. Bonds4

About methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate

methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate (PubChem CID 11727100) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate
PubChem CID11727100
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Namemethyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate
SMILESCOC(=O)NCCc1cnc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O2/c1-23-14(22)19-8-7-11-9-20-13(10-5-3-2-4-6-10)21-12(11)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,22)
InChIKeyNXTBULGIRGLQBX-UHFFFAOYSA-N
XLogP3.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate (CID 11727100) is methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate is COC(=O)NCCc1cnc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate?
The InChIKey is NXTBULGIRGLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-23-14(22)19-8-7-11-9-20-13(10-5-3-2-4-6-10)21-12(11)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,19,22).
What are the key properties of methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate?
methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate has a molecular weight of 325.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 11727100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).