[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid

C13H18F3N5O5 — CID 129239793

IUPAC[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18F3N5O5/c1-19(2)4-5-20(3)10-9(21(24)25)6-8(17-12(22)23)11(18-10)26-7-13(14,15)16/h6,17H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyGNKKVPYNEJSBGT-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.02
Rot. Bonds8

About [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid

[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid (PubChem CID 129239793) has the molecular formula C13H18F3N5O5 and a molecular weight of 381.31 g/mol. Its IUPAC name is [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
PubChem CID129239793
Molecular FormulaC13H18F3N5O5
Molecular Weight381.31 g/mol
Exact Mass381.13
IUPAC Name[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18F3N5O5/c1-19(2)4-5-20(3)10-9(21(24)25)6-8(17-12(22)23)11(18-10)26-7-13(14,15)16/h6,17H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyGNKKVPYNEJSBGT-UHFFFAOYSA-N
XLogP2.02
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.02
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 [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
The IUPAC name of [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid (CID 129239793) is [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid.
What is the SMILES notation for [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
The canonical SMILES for [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
The InChIKey is GNKKVPYNEJSBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O5/c1-19(2)4-5-20(3)10-9(21(24)25)6-8(17-12(22)23)11(18-10)26-7-13(14,15)16/h6,17H,4-5,7H2,1-3H3,(H,22,23).
What are the key properties of [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid?
[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid has a molecular weight of 381.31 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 129239793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).