5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine

C12H10F3N5O2 — CID 133331779

IUPAC5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(CC(F)(F)F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)5-7-2-1-3-8(4-7)18-11-17-6-9(20(21)22)10(16)19-11/h1-4,6H,5H2,(H3,16,17,18,19)
InChIKeyIGJKSMPJGDCCFX-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.82
Rot. Bonds4

About 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine

5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 133331779) has the molecular formula C12H10F3N5O2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID133331779
Molecular FormulaC12H10F3N5O2
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Name5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(CC(F)(F)F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)5-7-2-1-3-8(4-7)18-11-17-6-9(20(21)22)10(16)19-11/h1-4,6H,5H2,(H3,16,17,18,19)
InChIKeyIGJKSMPJGDCCFX-UHFFFAOYSA-N
XLogP2.82
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 133332628
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
CID 133384857
2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 133406792
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
CID 133466607
2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
CID 133332520
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
6-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-ethyl-3,4-dihydroquinolin-2-one
CID 133459303

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine (CID 133331779) is 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine is Nc1nc(Nc2cccc(CC(F)(F)F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IGJKSMPJGDCCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2/c13-12(14,15)5-7-2-1-3-8(4-7)18-11-17-6-9(20(21)22)10(16)19-11/h1-4,6H,5H2,(H3,16,17,18,19).
What are the key properties of 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 313.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 133331779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).