3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide

C18H15ClIN5O — CID 89053755

IUPAC3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide
SMILESNc1cccc(C(=O)Nc2cccc(CNc3nc(Cl)ncc3I)c2)c1
InChIInChI=1S/C18H15ClIN5O/c19-18-23-10-15(20)16(25-18)22-9-11-3-1-6-14(7-11)24-17(26)12-4-2-5-13(21)8-12/h1-8,10H,9,21H2,(H,24,26)(H,22,23,25)
InChIKeyZSFXXDFJQQDITF-UHFFFAOYSA-N
MW479.71 g/mol
LogP4.18
Rot. Bonds5

About 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide

3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide (PubChem CID 89053755) has the molecular formula C18H15ClIN5O and a molecular weight of 479.71 g/mol. Its IUPAC name is 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide
PubChem CID89053755
Molecular FormulaC18H15ClIN5O
Molecular Weight479.71 g/mol
Exact Mass479.00
IUPAC Name3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide
SMILESNc1cccc(C(=O)Nc2cccc(CNc3nc(Cl)ncc3I)c2)c1
InChIInChI=1S/C18H15ClIN5O/c19-18-23-10-15(20)16(25-18)22-9-11-3-1-6-14(7-11)24-17(26)12-4-2-5-13(21)8-12/h1-8,10H,9,21H2,(H,24,26)(H,22,23,25)
InChIKeyZSFXXDFJQQDITF-UHFFFAOYSA-N
XLogP4.18
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide 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-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide?
The IUPAC name of 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide (CID 89053755) is 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide is Nc1cccc(C(=O)Nc2cccc(CNc3nc(Cl)ncc3I)c2)c1.
What is the InChIKey of 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide?
The InChIKey is ZSFXXDFJQQDITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClIN5O/c19-18-23-10-15(20)16(25-18)22-9-11-3-1-6-14(7-11)24-17(26)12-4-2-5-13(21)8-12/h1-8,10H,9,21H2,(H,24,26)(H,22,23,25).
What are the key properties of 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide?
3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide has a molecular weight of 479.71 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 89053755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).