[2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid

C14H12F3N3O3 — CID 54036174

IUPAC[2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid
SMILESCc1cc(OCC(F)(F)F)nc(-c2ccccc2NC(=O)O)n1
InChIInChI=1S/C14H12F3N3O3/c1-8-6-11(23-7-14(15,16)17)20-12(18-8)9-4-2-3-5-10(9)19-13(21)22/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeyLJCHZGWDEBGANL-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.48
Rot. Bonds4

About [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid

[2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid (PubChem CID 54036174) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid
PubChem CID54036174
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name[2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid
SMILESCc1cc(OCC(F)(F)F)nc(-c2ccccc2NC(=O)O)n1
InChIInChI=1S/C14H12F3N3O3/c1-8-6-11(23-7-14(15,16)17)20-12(18-8)9-4-2-3-5-10(9)19-13(21)22/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeyLJCHZGWDEBGANL-UHFFFAOYSA-N
XLogP3.48
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid?
The IUPAC name of [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid (CID 54036174) is [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid?
The canonical SMILES for [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid is Cc1cc(OCC(F)(F)F)nc(-c2ccccc2NC(=O)O)n1.
What is the InChIKey of [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid?
The InChIKey is LJCHZGWDEBGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-8-6-11(23-7-14(15,16)17)20-12(18-8)9-4-2-3-5-10(9)19-13(21)22/h2-6,19H,7H2,1H3,(H,21,22).
What are the key properties of [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid?
[2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid has a molecular weight of 327.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 54036174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).