1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C13H9F6N5O3 — CID 155451100

IUPAC1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nc(NO)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O3/c14-12(15,16)8-5-9(24-26)22-10(21-8)23-11(25)20-6-1-3-7(4-2-6)27-13(17,18)19/h1-5,26H,(H3,20,21,22,23,24,25)
InChIKeyWGXHNVBRCIGJHN-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155451100) has the molecular formula C13H9F6N5O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155451100
Molecular FormulaC13H9F6N5O3
Molecular Weight397.24 g/mol
Exact Mass397.06
IUPAC Name1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nc(NO)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O3/c14-12(15,16)8-5-9(24-26)22-10(21-8)23-11(25)20-6-1-3-7(4-2-6)27-13(17,18)19/h1-5,26H,(H3,20,21,22,23,24,25)
InChIKeyWGXHNVBRCIGJHN-UHFFFAOYSA-N
XLogP3.84
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155451100) is 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nc(NO)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WGXHNVBRCIGJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N5O3/c14-12(15,16)8-5-9(24-26)22-10(21-8)23-11(25)20-6-1-3-7(4-2-6)27-13(17,18)19/h1-5,26H,(H3,20,21,22,23,24,25).
What are the key properties of 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 397.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155451100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).