[amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium

C11H10F5N4O2+ — CID 163567969

IUPAC[amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium
SMILESNC(=NC(=O)[OH2+])c1cc(C(F)(F)C(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C11H9F5N4O2/c12-10(13,11(14,15)16)6-3-5(7(17)20-9(21)22)18-8(19-6)4-1-2-4/h3-4H,1-2H2,(H2,17,20)(H,21,22)/p+1
InChIKeyFWVNBUYFQNPEKB-UHFFFAOYSA-O
MW325.22 g/mol
LogP1.56
Rot. Bonds3

About [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium

[amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium (PubChem CID 163567969) has the molecular formula C11H10F5N4O2+ and a molecular weight of 325.22 g/mol. Its IUPAC name is [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium.

Molecular Properties

Compound Name[amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium
PubChem CID163567969
Molecular FormulaC11H10F5N4O2+
Molecular Weight325.22 g/mol
Exact Mass325.07
IUPAC Name[amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium
SMILESNC(=NC(=O)[OH2+])c1cc(C(F)(F)C(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C11H9F5N4O2/c12-10(13,11(14,15)16)6-3-5(7(17)20-9(21)22)18-8(19-6)4-1-2-4/h3-4H,1-2H2,(H2,17,20)(H,21,22)/p+1
InChIKeyFWVNBUYFQNPEKB-UHFFFAOYSA-O
XLogP1.56
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium?
The IUPAC name of [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium (CID 163567969) is [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium.
What is the SMILES notation for [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium?
The canonical SMILES for [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium is NC(=NC(=O)[OH2+])c1cc(C(F)(F)C(F)(F)F)nc(C2CC2)n1.
What is the InChIKey of [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium?
The InChIKey is FWVNBUYFQNPEKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9F5N4O2/c12-10(13,11(14,15)16)6-3-5(7(17)20-9(21)22)18-8(19-6)4-1-2-4/h3-4H,1-2H2,(H2,17,20)(H,21,22)/p+1.
What are the key properties of [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium?
[amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium has a molecular weight of 325.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]methylidene]carbamoyloxidanium is sourced from PubChem (CID 163567969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).