[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate

C15H13ClN4O4 — CID 2544883

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C15H13ClN4O4/c16-10-3-6-12(18-7-10)20-13(21)8-24-14(22)9-1-4-11(5-2-9)19-15(17)23/h1-7H,8H2,(H3,17,19,23)(H,18,20,21)
InChIKeyAAASOQGPWIXNKB-UHFFFAOYSA-N
MW348.75 g/mol
LogP2.02
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 2544883) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID2544883
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C15H13ClN4O4/c16-10-3-6-12(18-7-10)20-13(21)8-24-14(22)9-1-4-11(5-2-9)19-15(17)23/h1-7H,8H2,(H3,17,19,23)(H,18,20,21)
InChIKeyAAASOQGPWIXNKB-UHFFFAOYSA-N
XLogP2.02
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 2544883) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is AAASOQGPWIXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c16-10-3-6-12(18-7-10)20-13(21)8-24-14(22)9-1-4-11(5-2-9)19-15(17)23/h1-7H,8H2,(H3,17,19,23)(H,18,20,21).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 348.75 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2544883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).