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'}

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Related Compounds

N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 58467912
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
5-[(3-aminobenzoyl)amino]-2-chlorobenzamide
CID 43707245
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021
3-amino-N-[3-(2-butoxyethoxymethyl)phenyl]benzamide
CID 119754343
N-[3-(bromomethyl)phenyl]-3-chloro-4-iodobenzamide
CID 103212445
3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide
CID 78901220
N-(3-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259024
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
N-[3-[(3-amino-6-chloropyrazin-2-yl)oxymethyl]phenyl]-3-methylbenzamide
CID 139489311
N-[3-[[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56563652
3-amino-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]benzamide
CID 119759695

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).