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

C17H13Br2N3O4 — CID 121119348

IUPAC6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCc1cc(=O)n(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cn1
InChIInChI=1S/C17H13Br2N3O4/c1-9-4-14(23)22(8-21-9)3-2-20-16(24)12-6-10-5-11(18)7-13(19)15(10)26-17(12)25/h4-8H,2-3H2,1H3,(H,20,24)
InChIKeyICSLZFBOOOZASN-UHFFFAOYSA-N
MW483.12 g/mol
LogP2.61
Rot. Bonds4

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

6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 121119348) has the molecular formula C17H13Br2N3O4 and a molecular weight of 483.12 g/mol. Its IUPAC name is 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID121119348
Molecular FormulaC17H13Br2N3O4
Molecular Weight483.12 g/mol
Exact Mass480.93
IUPAC Name6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCc1cc(=O)n(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cn1
InChIInChI=1S/C17H13Br2N3O4/c1-9-4-14(23)22(8-21-9)3-2-20-16(24)12-6-10-5-11(18)7-13(19)15(10)26-17(12)25/h4-8H,2-3H2,1H3,(H,20,24)
InChIKeyICSLZFBOOOZASN-UHFFFAOYSA-N
XLogP2.61
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.12
LogP ≤ 52.61
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-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 121119348) is 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide is Cc1cc(=O)n(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cn1.
What is the InChIKey of 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is ICSLZFBOOOZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N3O4/c1-9-4-14(23)22(8-21-9)3-2-20-16(24)12-6-10-5-11(18)7-13(19)15(10)26-17(12)25/h4-8H,2-3H2,1H3,(H,20,24).
What are the key properties of 6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
6,8-dibromo-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 483.12 g/mol, XLogP of 2.61, 4 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-methyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121119348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).