1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea

C16H16F6N5O4P — CID 143790021

IUPAC1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea
SMILESCON(O)c1ccc(NC(=O)Nc2nc(OCC(F)(F)F)cc(PCC(F)(F)F)n2)cc1
InChIInChI=1S/C16H16F6N5O4P/c1-30-27(29)10-4-2-9(3-5-10)23-14(28)26-13-24-11(31-7-15(17,18)19)6-12(25-13)32-8-16(20,21)22/h2-6,29,32H,7-8H2,1H3,(H2,23,24,25,26,28)
InChIKeyFWQOMMMTWSCKAN-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.68
Rot. Bonds8

About 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea

1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea (PubChem CID 143790021) has the molecular formula C16H16F6N5O4P and a molecular weight of 487.30 g/mol. Its IUPAC name is 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea
PubChem CID143790021
Molecular FormulaC16H16F6N5O4P
Molecular Weight487.30 g/mol
Exact Mass487.08
IUPAC Name1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea
SMILESCON(O)c1ccc(NC(=O)Nc2nc(OCC(F)(F)F)cc(PCC(F)(F)F)n2)cc1
InChIInChI=1S/C16H16F6N5O4P/c1-30-27(29)10-4-2-9(3-5-10)23-14(28)26-13-24-11(31-7-15(17,18)19)6-12(25-13)32-8-16(20,21)22/h2-6,29,32H,7-8H2,1H3,(H2,23,24,25,26,28)
InChIKeyFWQOMMMTWSCKAN-UHFFFAOYSA-N
XLogP3.68
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea (CID 143790021) is 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea is CON(O)c1ccc(NC(=O)Nc2nc(OCC(F)(F)F)cc(PCC(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea?
The InChIKey is FWQOMMMTWSCKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N5O4P/c1-30-27(29)10-4-2-9(3-5-10)23-14(28)26-13-24-11(31-7-15(17,18)19)6-12(25-13)32-8-16(20,21)22/h2-6,29,32H,7-8H2,1H3,(H2,23,24,25,26,28).
What are the key properties of 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea?
1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea has a molecular weight of 487.30 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 143790021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).