N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide

C19H14IN5O — CID 25061687

IUPACN-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C19H14IN5O/c20-15-5-7-16(8-6-15)24-19-23-11-9-17(25-19)13-1-3-14(4-2-13)18(26)22-12-10-21/h1-9,11H,12H2,(H,22,26)(H,23,24,25)
InChIKeyFBGQWQKPPNXFPL-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.75
Rot. Bonds5

About N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide (PubChem CID 25061687) has the molecular formula C19H14IN5O and a molecular weight of 455.26 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
PubChem CID25061687
Molecular FormulaC19H14IN5O
Molecular Weight455.26 g/mol
Exact Mass455.02
IUPAC NameN-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(I)cc3)n2)cc1
InChIInChI=1S/C19H14IN5O/c20-15-5-7-16(8-6-15)24-19-23-11-9-17(25-19)13-1-3-14(4-2-13)18(26)22-12-10-21/h1-9,11H,12H2,(H,22,26)(H,23,24,25)
InChIKeyFBGQWQKPPNXFPL-UHFFFAOYSA-N
XLogP3.75
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide (CID 25061687) is N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(I)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide?
The InChIKey is FBGQWQKPPNXFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN5O/c20-15-5-7-16(8-6-15)24-19-23-11-9-17(25-19)13-1-3-14(4-2-13)18(26)22-12-10-21/h1-9,11H,12H2,(H,22,26)(H,23,24,25).
What are the key properties of N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide has a molecular weight of 455.26 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25061687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).