6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide

C18H15Br2N3O4 — CID 121119745

IUPAC6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCCc1cc(=O)n(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cn1
InChIInChI=1S/C18H15Br2N3O4/c1-2-12-8-15(24)23(9-22-12)4-3-21-17(25)13-6-10-5-11(19)7-14(20)16(10)27-18(13)26/h5-9H,2-4H2,1H3,(H,21,25)
InChIKeyIUKUWPYVNWLWCR-UHFFFAOYSA-N
MW497.14 g/mol
LogP2.87
Rot. Bonds5

About 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide

6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 121119745) has the molecular formula C18H15Br2N3O4 and a molecular weight of 497.14 g/mol. Its IUPAC name is 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID121119745
Molecular FormulaC18H15Br2N3O4
Molecular Weight497.14 g/mol
Exact Mass494.94
IUPAC Name6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCCc1cc(=O)n(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cn1
InChIInChI=1S/C18H15Br2N3O4/c1-2-12-8-15(24)23(9-22-12)4-3-21-17(25)13-6-10-5-11(19)7-14(20)16(10)27-18(13)26/h5-9H,2-4H2,1H3,(H,21,25)
InChIKeyIUKUWPYVNWLWCR-UHFFFAOYSA-N
XLogP2.87
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 121119745) is 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide is CCc1cc(=O)n(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cn1.
What is the InChIKey of 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is IUKUWPYVNWLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O4/c1-2-12-8-15(24)23(9-22-12)4-3-21-17(25)13-6-10-5-11(19)7-14(20)16(10)27-18(13)26/h5-9H,2-4H2,1H3,(H,21,25).
What are the key properties of 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 497.14 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121119745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).