[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C17H17Cl3N4O3 — CID 55308654

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C17H17Cl3N4O3/c1-8(16(25)22-9-4-6-10(7-5-9)24(2)3)27-17(26)14-11(18)13(21)12(19)15(20)23-14/h4-8H,1-3H3,(H2,21,23)(H,22,25)
InChIKeyJIQWPBVPMCVRDY-UHFFFAOYSA-N
MW431.71 g/mol
LogP3.87
Rot. Bonds5

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 55308654) has the molecular formula C17H17Cl3N4O3 and a molecular weight of 431.71 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID55308654
Molecular FormulaC17H17Cl3N4O3
Molecular Weight431.71 g/mol
Exact Mass430.04
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C17H17Cl3N4O3/c1-8(16(25)22-9-4-6-10(7-5-9)24(2)3)27-17(26)14-11(18)13(21)12(19)15(20)23-14/h4-8H,1-3H3,(H2,21,23)(H,22,25)
InChIKeyJIQWPBVPMCVRDY-UHFFFAOYSA-N
XLogP3.87
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633740
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 46629727
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55477485
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633783
[2-(4-methylanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 2379405

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 55308654) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is CC(OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is JIQWPBVPMCVRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O3/c1-8(16(25)22-9-4-6-10(7-5-9)24(2)3)27-17(26)14-11(18)13(21)12(19)15(20)23-14/h4-8H,1-3H3,(H2,21,23)(H,22,25).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 431.71 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 55308654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).