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

C21H14BrFN4O2 — CID 27543900

IUPAC3-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)c2cccc(Br)c2)c1
InChIInChI=1S/C21H14BrFN4O2/c1-12-25-19-16(6-3-9-24-19)21(29)27(12)15-7-8-17(23)18(11-15)26-20(28)13-4-2-5-14(22)10-13/h2-11H,1H3,(H,26,28)
InChIKeyISKMCUAGZTVINK-UHFFFAOYSA-N
MW453.27 g/mol
LogP4.24
Rot. Bonds3

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

3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide (PubChem CID 27543900) has the molecular formula C21H14BrFN4O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
PubChem CID27543900
Molecular FormulaC21H14BrFN4O2
Molecular Weight453.27 g/mol
Exact Mass452.03
IUPAC Name3-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)c2cccc(Br)c2)c1
InChIInChI=1S/C21H14BrFN4O2/c1-12-25-19-16(6-3-9-24-19)21(29)27(12)15-7-8-17(23)18(11-15)26-20(28)13-4-2-5-14(22)10-13/h2-11H,1H3,(H,26,28)
InChIKeyISKMCUAGZTVINK-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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Related Compounds

2-ethoxy-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8607382
3,4-difluoro-N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8607046
N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 26842235
3-methoxy-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606787
3,5-dimethyl-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606887
N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methylbenzamide
CID 7593064
5-bromo-2-chloro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077291
3-methoxy-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606492
3-bromo-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988551
4-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606476
4-ethoxy-N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8607118
4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide
CID 18569230

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide (CID 27543900) is 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-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)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
The InChIKey is ISKMCUAGZTVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O2/c1-12-25-19-16(6-3-9-24-19)21(29)27(12)15-7-8-17(23)18(11-15)26-20(28)13-4-2-5-14(22)10-13/h2-11H,1H3,(H,26,28).
What are the key properties of 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide?
3-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 3-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide is sourced from PubChem (CID 27543900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).