N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide

C22H20N6O3 — CID 44570929

IUPACN-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cc(CO)no3)n2)cc1
InChIInChI=1S/C22H20N6O3/c23-17-3-1-2-4-18(17)26-21(30)15-7-5-14(6-8-15)12-25-22-24-10-9-19(27-22)20-11-16(13-29)28-31-20/h1-11,29H,12-13,23H2,(H,26,30)(H,24,25,27)
InChIKeyOIKDXNZYJAWKRS-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.07
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570929) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570929
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cc(CO)no3)n2)cc1
InChIInChI=1S/C22H20N6O3/c23-17-3-1-2-4-18(17)26-21(30)15-7-5-14(6-8-15)12-25-22-24-10-9-19(27-22)20-11-16(13-29)28-31-20/h1-11,29H,12-13,23H2,(H,26,30)(H,24,25,27)
InChIKeyOIKDXNZYJAWKRS-UHFFFAOYSA-N
XLogP3.07
TPSA139.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide with MolForge

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Related Compounds

Trans-4-{[4-(5-Methyl-3-Phenyl-1,2-Oxazol-4-Yl)pyrimidin-2-Yl]amino}cyclohexanol
CID 60138177
N1-[4-(3-phenylisoxazol-5-yl)pyrimidin-2-yl]acetamide
CID 2745719
4-[3-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045867
N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 122190980
N-(3-((2-azidopyrimidin-4-yl)amino)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167691
(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-ol
CID 9981260
(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol
CID 10048716
[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 10321579
1-[[4-[2-(Cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol
CID 10366560
4-[[4-[3-(4-Fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 10389114
[(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol
CID 11754242
2-hydroxy-2-[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 53495944

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570929) is N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cc(CO)no3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is OIKDXNZYJAWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c23-17-3-1-2-4-18(17)26-21(30)15-7-5-14(6-8-15)12-25-22-24-10-9-19(27-22)20-11-16(13-29)28-31-20/h1-11,29H,12-13,23H2,(H,26,30)(H,24,25,27).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 416.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).