4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

C7H8F3N5O2 — CID 80791146

IUPAC4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCN(CC(F)(F)F)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H8F3N5O2/c1-14(2-7(8,9)10)6-4(15(16)17)5(11)12-3-13-6/h3H,2H2,1H3,(H2,11,12,13)
InChIKeyONLTYYKWGKWOSN-UHFFFAOYSA-N
MW251.17 g/mol
LogP0.97
Rot. Bonds3

About 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine

4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (PubChem CID 80791146) has the molecular formula C7H8F3N5O2 and a molecular weight of 251.17 g/mol. Its IUPAC name is 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
PubChem CID80791146
Molecular FormulaC7H8F3N5O2
Molecular Weight251.17 g/mol
Exact Mass251.06
IUPAC Name4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
SMILESCN(CC(F)(F)F)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H8F3N5O2/c1-14(2-7(8,9)10)6-4(15(16)17)5(11)12-3-13-6/h3H,2H2,1H3,(H2,11,12,13)
InChIKeyONLTYYKWGKWOSN-UHFFFAOYSA-N
XLogP0.97
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
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

2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80797881
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80839205
1-[[(6-amino-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114953991
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80784628
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80821259
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 80808990
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine (CID 80791146) is 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is CN(CC(F)(F)F)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
The InChIKey is ONLTYYKWGKWOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5O2/c1-14(2-7(8,9)10)6-4(15(16)17)5(11)12-3-13-6/h3H,2H2,1H3,(H2,11,12,13).
What are the key properties of 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine?
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine has a molecular weight of 251.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80791146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).