1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea

C12H15F3N4O — CID 127266360

IUPAC1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1ccncn1)NC1(C(F)(F)F)CCCCC1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)11(5-2-1-3-6-11)19-10(20)18-9-4-7-16-8-17-9/h4,7-8H,1-3,5-6H2,(H2,16,17,18,19,20)
InChIKeyVKTKMVDNLRTVSD-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.86
Rot. Bonds2

About 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea

1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea (PubChem CID 127266360) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea
PubChem CID127266360
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1ccncn1)NC1(C(F)(F)F)CCCCC1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)11(5-2-1-3-6-11)19-10(20)18-9-4-7-16-8-17-9/h4,7-8H,1-3,5-6H2,(H2,16,17,18,19,20)
InChIKeyVKTKMVDNLRTVSD-UHFFFAOYSA-N
XLogP2.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea (CID 127266360) is 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1ccncn1)NC1(C(F)(F)F)CCCCC1.
What is the InChIKey of 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is VKTKMVDNLRTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c13-12(14,15)11(5-2-1-3-6-11)19-10(20)18-9-4-7-16-8-17-9/h4,7-8H,1-3,5-6H2,(H2,16,17,18,19,20).
What are the key properties of 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea?
1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 288.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-yl-3-[1-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 127266360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).