6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide

C18H15Br2N3O4 — CID 121120867

IUPAC6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCc1ncn(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(=O)c1C
InChIInChI=1S/C18H15Br2N3O4/c1-9-10(2)22-8-23(17(9)25)4-3-21-16(24)13-6-11-5-12(19)7-14(20)15(11)27-18(13)26/h5-8H,3-4H2,1-2H3,(H,21,24)
InChIKeyLSLYWEVSOZEBJN-UHFFFAOYSA-N
MW497.14 g/mol
LogP2.92
Rot. Bonds4

About 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide

6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 121120867) has the molecular formula C18H15Br2N3O4 and a molecular weight of 497.14 g/mol. Its IUPAC name is 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID121120867
Molecular FormulaC18H15Br2N3O4
Molecular Weight497.14 g/mol
Exact Mass494.94
IUPAC Name6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCc1ncn(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(=O)c1C
InChIInChI=1S/C18H15Br2N3O4/c1-9-10(2)22-8-23(17(9)25)4-3-21-16(24)13-6-11-5-12(19)7-14(20)15(11)27-18(13)26/h5-8H,3-4H2,1-2H3,(H,21,24)
InChIKeyLSLYWEVSOZEBJN-UHFFFAOYSA-N
XLogP2.92
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.14
LogP ≤ 52.92
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-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 121120867) is 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide is Cc1ncn(CCNC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c(=O)c1C.
What is the InChIKey of 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is LSLYWEVSOZEBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O4/c1-9-10(2)22-8-23(17(9)25)4-3-21-16(24)13-6-11-5-12(19)7-14(20)15(11)27-18(13)26/h5-8H,3-4H2,1-2H3,(H,21,24).
What are the key properties of 6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
6,8-dibromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 497.14 g/mol, XLogP of 2.92, 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-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121120867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).