1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea

C7H7F3N4O — CID 659628

IUPAC1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ncccn1
InChIInChI=1S/C7H7F3N4O/c8-7(9,10)4-13-6(15)14-5-11-2-1-3-12-5/h1-3H,4H2,(H2,11,12,13,14,15)
InChIKeyNKAPMRLUPGBPCH-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.16
Rot. Bonds2

About 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea

1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 659628) has the molecular formula C7H7F3N4O and a molecular weight of 220.15 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID659628
Molecular FormulaC7H7F3N4O
Molecular Weight220.15 g/mol
Exact Mass220.06
IUPAC Name1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ncccn1
InChIInChI=1S/C7H7F3N4O/c8-7(9,10)4-13-6(15)14-5-11-2-1-3-12-5/h1-3H,4H2,(H2,11,12,13,14,15)
InChIKeyNKAPMRLUPGBPCH-UHFFFAOYSA-N
XLogP1.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea (CID 659628) is 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ncccn1.
What is the InChIKey of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NKAPMRLUPGBPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O/c8-7(9,10)4-13-6(15)14-5-11-2-1-3-12-5/h1-3H,4H2,(H2,11,12,13,14,15).
What are the key properties of 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea?
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 220.15 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 659628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).