5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine

C13H11F3N4O2 — CID 133467110

IUPAC5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)10-3-1-9(2-4-10)5-6-17-12-18-7-11(8-19-12)20(21)22/h1-4,7-8H,5-6H2,(H,17,18,19)
InChIKeyYWKLAAKBUXIENF-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.06
Rot. Bonds5

About 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine

5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine (PubChem CID 133467110) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
PubChem CID133467110
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)10-3-1-9(2-4-10)5-6-17-12-18-7-11(8-19-12)20(21)22/h1-4,7-8H,5-6H2,(H,17,18,19)
InChIKeyYWKLAAKBUXIENF-UHFFFAOYSA-N
XLogP3.06
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.06
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-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
1,1,1-trifluoro-3-[(5-nitropyrimidin-2-yl)amino]propan-2-ol
CID 113434396
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
2-(2-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109259586
4-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 62958039
4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
CID 133495840
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 66340336

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine (CID 133467110) is 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCCc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
The InChIKey is YWKLAAKBUXIENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c14-13(15,16)10-3-1-9(2-4-10)5-6-17-12-18-7-11(8-19-12)20(21)22/h1-4,7-8H,5-6H2,(H,17,18,19).
What are the key properties of 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine?
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine has a molecular weight of 312.25 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 133467110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).