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

C21H13ClFN5O4 — CID 26842231

IUPAC2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
SMILESCc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H13ClFN5O4/c1-11-25-19-15(3-2-8-24-19)21(30)27(11)12-5-7-17(23)18(10-12)26-20(29)14-6-4-13(28(31)32)9-16(14)22/h2-10H,1H3,(H,26,29)
InChIKeyMVIKOPNAWMVMNK-UHFFFAOYSA-N
MW453.82 g/mol
LogP4.04
Rot. Bonds4

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

2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide (PubChem CID 26842231) has the molecular formula C21H13ClFN5O4 and a molecular weight of 453.82 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
PubChem CID26842231
Molecular FormulaC21H13ClFN5O4
Molecular Weight453.82 g/mol
Exact Mass453.06
IUPAC Name2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
SMILESCc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H13ClFN5O4/c1-11-25-19-15(3-2-8-24-19)21(30)27(11)12-5-7-17(23)18(10-12)26-20(29)14-6-4-13(28(31)32)9-16(14)22/h2-10H,1H3,(H,26,29)
InChIKeyMVIKOPNAWMVMNK-UHFFFAOYSA-N
XLogP4.04
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide (CID 26842231) is 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide is Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
The InChIKey is MVIKOPNAWMVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O4/c1-11-25-19-15(3-2-8-24-19)21(30)27(11)12-5-7-17(23)18(10-12)26-20(29)14-6-4-13(28(31)32)9-16(14)22/h2-10H,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide?
2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide has a molecular weight of 453.82 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-5-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 26842231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).