1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea

C9H8F6N4O — CID 658898

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea
SMILESCC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6N4O/c1-7(8(10,11)12,9(13,14)15)19-6(20)18-5-16-3-2-4-17-5/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyQSEJOZAGULTILJ-UHFFFAOYSA-N
MW302.18 g/mol
LogP2.48
Rot. Bonds2

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea (PubChem CID 658898) has the molecular formula C9H8F6N4O and a molecular weight of 302.18 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea
PubChem CID658898
Molecular FormulaC9H8F6N4O
Molecular Weight302.18 g/mol
Exact Mass302.06
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea
SMILESCC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6N4O/c1-7(8(10,11)12,9(13,14)15)19-6(20)18-5-16-3-2-4-17-5/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyQSEJOZAGULTILJ-UHFFFAOYSA-N
XLogP2.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-pyrimidin-2-yl-2,2-bis(trifluoromethyl)butanamide
CID 659676
1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915067
2-cyclopropyl-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
CID 61185585
2,2,3,3,4,4,5,5-octafluoro-N,N'-di(pyrimidin-2-yl)hexanediamide
CID 3290678
N-pyrimidin-2-ylcarbamoyl fluoride
CID 58939190
2,2-dimethyl-N-(pyrimidin-2-ylcarbamothioyl)propanamide
CID 2921686
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275
carbamic acid;2,2,2-trifluoro-N-pyrimidin-2-ylacetamide
CID 87240308
3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide
CID 63679565
1-(4-fluorophenyl)-3-pyrimidin-2-ylurea
CID 4066669
1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)urea
CID 108866068
1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 88569200

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea (CID 658898) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea is CC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea?
The InChIKey is QSEJOZAGULTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N4O/c1-7(8(10,11)12,9(13,14)15)19-6(20)18-5-16-3-2-4-17-5/h2-4H,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea has a molecular weight of 302.18 g/mol, XLogP of 2.48, 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-hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea is sourced from PubChem (CID 658898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).