5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

C8H10F3N5O3 — CID 80846201

IUPAC5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N5O3/c9-8(10,11)3-19-2-1-13-7-5(16(17)18)6(12)14-4-15-7/h4H,1-3H2,(H3,12,13,14,15)
InChIKeySXDYYUVIYQTHII-UHFFFAOYSA-N
MW281.19 g/mol
LogP0.96
Rot. Bonds6

About 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80846201) has the molecular formula C8H10F3N5O3 and a molecular weight of 281.19 g/mol. Its IUPAC name is 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80846201
Molecular FormulaC8H10F3N5O3
Molecular Weight281.19 g/mol
Exact Mass281.07
IUPAC Name5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N5O3/c9-8(10,11)3-19-2-1-13-7-5(16(17)18)6(12)14-4-15-7/h4H,1-3H2,(H3,12,13,14,15)
InChIKeySXDYYUVIYQTHII-UHFFFAOYSA-N
XLogP0.96
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
5-nitro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 114404148

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80846201) is 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is Nc1ncnc(NCCOCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is SXDYYUVIYQTHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O3/c9-8(10,11)3-19-2-1-13-7-5(16(17)18)6(12)14-4-15-7/h4H,1-3H2,(H3,12,13,14,15).
What are the key properties of 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 281.19 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80846201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).