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

C22H16FN5O4 — CID 26842235

IUPACN-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cc(-n3c(C)nc4ncccc4c3=O)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H16FN5O4/c1-12-15(5-3-7-19(12)28(31)32)21(29)26-18-11-14(8-9-17(18)23)27-13(2)25-20-16(22(27)30)6-4-10-24-20/h3-11H,1-2H3,(H,26,29)
InChIKeyGBCNHDOBOUBBPF-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.70
Rot. Bonds4

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

N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 26842235) has the molecular formula C22H16FN5O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID26842235
Molecular FormulaC22H16FN5O4
Molecular Weight433.40 g/mol
Exact Mass433.12
IUPAC NameN-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cc(-n3c(C)nc4ncccc4c3=O)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H16FN5O4/c1-12-15(5-3-7-19(12)28(31)32)21(29)26-18-11-14(8-9-17(18)23)27-13(2)25-20-16(22(27)30)6-4-10-24-20/h3-11H,1-2H3,(H,26,29)
InChIKeyGBCNHDOBOUBBPF-UHFFFAOYSA-N
XLogP3.70
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-bromo-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 27543900
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 43988521
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
CID 7294909
4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide
CID 18569230
N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 43600155
3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
CID 8606712
2-methyl-N-[2-methyl-3-(4-methylphenyl)-4-oxoquinazolin-6-yl]-3-nitrobenzamide
CID 30867420
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2-methyl-N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606966
3,4-difluoro-N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8607046
3,5-dimethyl-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606887

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide (CID 26842235) is N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2cc(-n3c(C)nc4ncccc4c3=O)ccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is GBCNHDOBOUBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4/c1-12-15(5-3-7-19(12)28(31)32)21(29)26-18-11-14(8-9-17(18)23)27-13(2)25-20-16(22(27)30)6-4-10-24-20/h3-11H,1-2H3,(H,26,29).
What are the key properties of N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide?
N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 433.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 26842235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).