5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

C6H5F3N4O2 — CID 61147355

IUPAC5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC(F)(F)F)nc1
InChIInChI=1S/C6H5F3N4O2/c7-6(8,9)3-12-5-10-1-4(2-11-5)13(14)15/h1-2H,3H2,(H,10,11,12)
InChIKeyYINHRCAWAVHBCX-UHFFFAOYSA-N
MW222.13 g/mol
LogP1.36
Rot. Bonds3

About 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (PubChem CID 61147355) has the molecular formula C6H5F3N4O2 and a molecular weight of 222.13 g/mol. Its IUPAC name is 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
PubChem CID61147355
Molecular FormulaC6H5F3N4O2
Molecular Weight222.13 g/mol
Exact Mass222.04
IUPAC Name5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC(F)(F)F)nc1
InChIInChI=1S/C6H5F3N4O2/c7-6(8,9)3-12-5-10-1-4(2-11-5)13(14)15/h1-2H,3H2,(H,10,11,12)
InChIKeyYINHRCAWAVHBCX-UHFFFAOYSA-N
XLogP1.36
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
N-(2-methyl-2-methylsulfanylpropyl)-5-nitropyrimidin-2-amine
CID 104626121
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 103353913
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (CID 61147355) is 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCC(F)(F)F)nc1.
What is the InChIKey of 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The InChIKey is YINHRCAWAVHBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O2/c7-6(8,9)3-12-5-10-1-4(2-11-5)13(14)15/h1-2H,3H2,(H,10,11,12).
What are the key properties of 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine has a molecular weight of 222.13 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 61147355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).