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

C22H16ClN5O4 — CID 18569230

IUPAC4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16ClN5O4/c1-12-10-15(27-13(2)25-20-16(22(27)30)4-3-9-24-20)6-8-18(12)26-21(29)14-5-7-17(23)19(11-14)28(31)32/h3-11H,1-2H3,(H,26,29)
InChIKeyLLHIWVQHZPUOOX-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.21
Rot. Bonds4

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

4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 18569230) has the molecular formula C22H16ClN5O4 and a molecular weight of 449.85 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide
PubChem CID18569230
Molecular FormulaC22H16ClN5O4
Molecular Weight449.85 g/mol
Exact Mass449.09
IUPAC Name4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16ClN5O4/c1-12-10-15(27-13(2)25-20-16(22(27)30)4-3-9-24-20)6-8-18(12)26-21(29)14-5-7-17(23)19(11-14)28(31)32/h3-11H,1-2H3,(H,26,29)
InChIKeyLLHIWVQHZPUOOX-UHFFFAOYSA-N
XLogP4.21
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.21
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

3,5-dimethyl-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606887
3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
CID 8606712
3-methoxy-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606787
N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 26842235
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
3,4-difluoro-N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8607046
3-methoxy-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]benzamide
CID 8606492
N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]pyrazine-2-carboxamide
CID 50834726
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
4-chloro-N-(2-chloro-4-methyl-3-pyridinyl)-3-nitrobenzamide
CID 65490473
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 103819140
4-(2-methyl-4-oxoquinazolin-3-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)benzamide
CID 60589902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide (CID 18569230) is 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide is Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is LLHIWVQHZPUOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O4/c1-12-10-15(27-13(2)25-20-16(22(27)30)4-3-9-24-20)6-8-18(12)26-21(29)14-5-7-17(23)19(11-14)28(31)32/h3-11H,1-2H3,(H,26,29).
What are the key properties of 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide?
4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 449.85 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 18569230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).