2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone

C24H21N5O — CID 58102011

IUPAC2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone
SMILESNc1ccccc1CC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H21N5O/c25-21-6-2-1-4-19(21)14-23(30)18-9-7-17(8-10-18)15-28-24-27-13-11-22(29-24)20-5-3-12-26-16-20/h1-13,16H,14-15,25H2,(H,27,28,29)
InChIKeyNEYROFCUYIVJKH-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.16
Rot. Bonds7

About 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone

2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone (PubChem CID 58102011) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone
PubChem CID58102011
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone
SMILESNc1ccccc1CC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H21N5O/c25-21-6-2-1-4-19(21)14-23(30)18-9-7-17(8-10-18)15-28-24-27-13-11-22(29-24)20-5-3-12-26-16-20/h1-13,16H,14-15,25H2,(H,27,28,29)
InChIKeyNEYROFCUYIVJKH-UHFFFAOYSA-N
XLogP4.16
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
CID 159196791
N-(2-aminophenyl)-4-[[[4-(6-cyano-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 44570853
4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734
1-[[4-[2-(2-phenylphenyl)acetyl]phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 158717342
N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
CID 44570975
4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid
CID 58930596
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130052
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone?
The IUPAC name of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone (CID 58102011) is 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone is Nc1ccccc1CC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone?
The InChIKey is NEYROFCUYIVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c25-21-6-2-1-4-19(21)14-23(30)18-9-7-17(8-10-18)15-28-24-27-13-11-22(29-24)20-5-3-12-26-16-20/h1-13,16H,14-15,25H2,(H,27,28,29).
What are the key properties of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone?
2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone has a molecular weight of 395.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 58102011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).