[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate

C16H11N3O5 — CID 2126346

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ncccn1
InChIInChI=1S/C16H11N3O5/c20-13(19-16-17-6-3-7-18-16)9-23-14(21)11-8-10-4-1-2-5-12(10)24-15(11)22/h1-8H,9H2,(H,17,18,19,20)
InChIKeyNGVXPSVBKMLVCS-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.38
Rot. Bonds4

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate (PubChem CID 2126346) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
PubChem CID2126346
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ncccn1
InChIInChI=1S/C16H11N3O5/c20-13(19-16-17-6-3-7-18-16)9-23-14(21)11-8-10-4-1-2-5-12(10)24-15(11)22/h1-8H,9H2,(H,17,18,19,20)
InChIKeyNGVXPSVBKMLVCS-UHFFFAOYSA-N
XLogP1.38
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate (CID 2126346) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate is O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
The InChIKey is NGVXPSVBKMLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-13(19-16-17-6-3-7-18-16)9-23-14(21)11-8-10-4-1-2-5-12(10)24-15(11)22/h1-8H,9H2,(H,17,18,19,20).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2126346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).