[amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid

C7H5F3N4O2 — CID 66584603

IUPAC[amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)5-12-2-1-3(13-5)4(11)14-6(15)16/h1-2H,(H2,11,14)(H,15,16)
InChIKeyINFIXSOJNGAZDT-UHFFFAOYSA-N
MW234.14 g/mol
LogP0.88
Rot. Bonds1

About [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid

[amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid (PubChem CID 66584603) has the molecular formula C7H5F3N4O2 and a molecular weight of 234.14 g/mol. Its IUPAC name is [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid
PubChem CID66584603
Molecular FormulaC7H5F3N4O2
Molecular Weight234.14 g/mol
Exact Mass234.04
IUPAC Name[amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)5-12-2-1-3(13-5)4(11)14-6(15)16/h1-2H,(H2,11,14)(H,15,16)
InChIKeyINFIXSOJNGAZDT-UHFFFAOYSA-N
XLogP0.88
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid (CID 66584603) is [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid is NC(=NC(=O)O)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid?
The InChIKey is INFIXSOJNGAZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O2/c8-7(9,10)5-12-2-1-3(13-5)4(11)14-6(15)16/h1-2H,(H2,11,14)(H,15,16).
What are the key properties of [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid?
[amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid has a molecular weight of 234.14 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(trifluoromethyl)pyrimidin-4-yl]methylidene]carbamic acid is sourced from PubChem (CID 66584603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).