2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine

C12H18F3N5O3 — CID 129239737

IUPAC2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCc1c(N)c(OCC(F)(F)F)nc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18F3N5O3/c1-7-8(16)11(23-6-12(13,14)15)18-10(9(7)20(21)22)17-4-5-19(2)3/h4-6,16H2,1-3H3,(H,17,18)
InChIKeyMXCQTPBOCASSMD-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.80
Rot. Bonds7

About 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine

2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (PubChem CID 129239737) has the molecular formula C12H18F3N5O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
PubChem CID129239737
Molecular FormulaC12H18F3N5O3
Molecular Weight337.30 g/mol
Exact Mass337.14
IUPAC Name2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
SMILESCc1c(N)c(OCC(F)(F)F)nc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18F3N5O3/c1-7-8(16)11(23-6-12(13,14)15)18-10(9(7)20(21)22)17-4-5-19(2)3/h4-6,16H2,1-3H3,(H,17,18)
InChIKeyMXCQTPBOCASSMD-UHFFFAOYSA-N
XLogP1.80
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine (CID 129239737) is 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is Cc1c(N)c(OCC(F)(F)F)nc(NCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
The InChIKey is MXCQTPBOCASSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3/c1-7-8(16)11(23-6-12(13,14)15)18-10(9(7)20(21)22)17-4-5-19(2)3/h4-6,16H2,1-3H3,(H,17,18).
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine?
2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine has a molecular weight of 337.30 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine is sourced from PubChem (CID 129239737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).