1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea

C8H6F6N4O — CID 3565125

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea
SMILESO=C(Nc1ncccn1)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6N4O/c9-7(10,11)4(8(12,13)14)17-6(19)18-5-15-2-1-3-16-5/h1-4H,(H2,15,16,17,18,19)
InChIKeyOIFDXKATVOPEFC-UHFFFAOYSA-N
MW288.15 g/mol
LogP2.09
Rot. Bonds2

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea

1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea (PubChem CID 3565125) has the molecular formula C8H6F6N4O and a molecular weight of 288.15 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea
PubChem CID3565125
Molecular FormulaC8H6F6N4O
Molecular Weight288.15 g/mol
Exact Mass288.04
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea
SMILESO=C(Nc1ncccn1)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6N4O/c9-7(10,11)4(8(12,13)14)17-6(19)18-5-15-2-1-3-16-5/h1-4H,(H2,15,16,17,18,19)
InChIKeyOIFDXKATVOPEFC-UHFFFAOYSA-N
XLogP2.09
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea (CID 3565125) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea is O=C(Nc1ncccn1)NC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea?
The InChIKey is OIFDXKATVOPEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N4O/c9-7(10,11)4(8(12,13)14)17-6(19)18-5-15-2-1-3-16-5/h1-4H,(H2,15,16,17,18,19).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea?
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea has a molecular weight of 288.15 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea is sourced from PubChem (CID 3565125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).