[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

C16H16ClN3O4 — CID 4786140

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H16ClN3O4/c1-3-23-15-12(5-4-8-18-15)16(22)24-10(2)14(21)20-13-7-6-11(17)9-19-13/h4-10H,3H2,1-2H3,(H,19,20,21)
InChIKeyRGXCRXXRDVHOSV-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.71
Rot. Bonds6

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (PubChem CID 4786140) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
PubChem CID4786140
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H16ClN3O4/c1-3-23-15-12(5-4-8-18-15)16(22)24-10(2)14(21)20-13-7-6-11(17)9-19-13/h4-10H,3H2,1-2H3,(H,19,20,21)
InChIKeyRGXCRXXRDVHOSV-UHFFFAOYSA-N
XLogP2.71
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (CID 4786140) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is RGXCRXXRDVHOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-3-23-15-12(5-4-8-18-15)16(22)24-10(2)14(21)20-13-7-6-11(17)9-19-13/h4-10H,3H2,1-2H3,(H,19,20,21).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 4786140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).