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

C22H17N5O4 — CID 8606712

IUPAC3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O4/c1-13-12-15(5-10-19(13)27(30)31)21(28)25-16-6-8-17(9-7-16)26-14(2)24-20-18(22(26)29)4-3-11-23-20/h3-12H,1-2H3,(H,25,28)
InChIKeyQCUJFAALUVJASK-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.56
Rot. Bonds4

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

3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide (PubChem CID 8606712) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
PubChem CID8606712
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O4/c1-13-12-15(5-10-19(13)27(30)31)21(28)25-16-6-8-17(9-7-16)26-14(2)24-20-18(22(26)29)4-3-11-23-20/h3-12H,1-2H3,(H,25,28)
InChIKeyQCUJFAALUVJASK-UHFFFAOYSA-N
XLogP3.56
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.56
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide (CID 8606712) is 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
The InChIKey is QCUJFAALUVJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-13-12-15(5-10-19(13)27(30)31)21(28)25-16-6-8-17(9-7-16)26-14(2)24-20-18(22(26)29)4-3-11-23-20/h3-12H,1-2H3,(H,25,28).
What are the key properties of 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide has a molecular weight of 415.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 8606712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).