2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide

C21H14BrFN4O2 — CID 27543901

IUPAC2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
SMILESCc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C21H14BrFN4O2/c1-12-25-19-15(6-4-10-24-19)21(29)27(12)13-8-9-17(23)18(11-13)26-20(28)14-5-2-3-7-16(14)22/h2-11H,1H3,(H,26,28)
InChIKeyHJOIYQPKAKLSNR-UHFFFAOYSA-N
MW453.27 g/mol
LogP4.24
Rot. Bonds3

About 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide

2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide (PubChem CID 27543901) has the molecular formula C21H14BrFN4O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
PubChem CID27543901
Molecular FormulaC21H14BrFN4O2
Molecular Weight453.27 g/mol
Exact Mass452.03
IUPAC Name2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
SMILESCc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C21H14BrFN4O2/c1-12-25-19-15(6-4-10-24-19)21(29)27(12)13-8-9-17(23)18(11-13)26-20(28)14-5-2-3-7-16(14)22/h2-11H,1H3,(H,26,28)
InChIKeyHJOIYQPKAKLSNR-UHFFFAOYSA-N
XLogP4.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
The IUPAC name of 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide (CID 27543901) is 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide is Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
The InChIKey is HJOIYQPKAKLSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O2/c1-12-25-19-15(6-4-10-24-19)21(29)27(12)13-8-9-17(23)18(11-13)26-20(28)14-5-2-3-7-16(14)22/h2-11H,1H3,(H,26,28).
What are the key properties of 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide has a molecular weight of 453.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide is sourced from PubChem (CID 27543901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).