[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid

C13H9F6N5O3 — CID 122455995

IUPAC[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O3/c14-12(15,16)5-27-10-23-7(4-22-11(25)26)1-8(24-10)6-2-20-9(21-3-6)13(17,18)19/h1-3,22H,4-5H2,(H,25,26)
InChIKeyDMAVLHHAERMOPU-UHFFFAOYSA-N
MW397.24 g/mol
LogP2.66
Rot. Bonds5

About [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid

[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid (PubChem CID 122455995) has the molecular formula C13H9F6N5O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid
PubChem CID122455995
Molecular FormulaC13H9F6N5O3
Molecular Weight397.24 g/mol
Exact Mass397.06
IUPAC Name[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O3/c14-12(15,16)5-27-10-23-7(4-22-11(25)26)1-8(24-10)6-2-20-9(21-3-6)13(17,18)19/h1-3,22H,4-5H2,(H,25,26)
InChIKeyDMAVLHHAERMOPU-UHFFFAOYSA-N
XLogP2.66
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid?
The IUPAC name of [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid (CID 122455995) is [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid?
The canonical SMILES for [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid is O=C(O)NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid?
The InChIKey is DMAVLHHAERMOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N5O3/c14-12(15,16)5-27-10-23-7(4-22-11(25)26)1-8(24-10)6-2-20-9(21-3-6)13(17,18)19/h1-3,22H,4-5H2,(H,25,26).
What are the key properties of [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid?
[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid has a molecular weight of 397.24 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 122455995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).