ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate

C16H17ClN4O3 — CID 67057296

IUPACethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)OCC)c2)cn1
InChIInChI=1S/C16H17ClN4O3/c1-3-19-16(23)21-14-6-13(17)12(9-20-14)10-5-11(8-18-7-10)15(22)24-4-2/h5-9H,3-4H2,1-2H3,(H2,19,20,21,23)
InChIKeyBACBQUZRGVBRLM-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.12
Rot. Bonds5

About ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate

ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057296) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057296
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Nameethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)OCC)c2)cn1
InChIInChI=1S/C16H17ClN4O3/c1-3-19-16(23)21-14-6-13(17)12(9-20-14)10-5-11(8-18-7-10)15(22)24-4-2/h5-9H,3-4H2,1-2H3,(H2,19,20,21,23)
InChIKeyBACBQUZRGVBRLM-UHFFFAOYSA-N
XLogP3.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (CID 67057296) is ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)OCC)c2)cn1.
What is the InChIKey of ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is BACBQUZRGVBRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-3-19-16(23)21-14-6-13(17)12(9-20-14)10-5-11(8-18-7-10)15(22)24-4-2/h5-9H,3-4H2,1-2H3,(H2,19,20,21,23).
What are the key properties of ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).