N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide

C28H30N6O2 — CID 44570975

IUPACN-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN(C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
InChIInChI=1S/C28H30N6O2/c1-34(2)16-17-36-23-7-5-6-22(18-23)25-14-15-30-28(33-25)31-19-20-10-12-21(13-11-20)27(35)32-26-9-4-3-8-24(26)29/h3-15,18H,16-17,19,29H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyLKGLUPJYARHGDQ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.53
Rot. Bonds10

About N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570975) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570975
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN(C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
InChIInChI=1S/C28H30N6O2/c1-34(2)16-17-36-23-7-5-6-22(18-23)25-14-15-30-28(33-25)31-19-20-10-12-21(13-11-20)27(35)32-26-9-4-3-8-24(26)29/h3-15,18H,16-17,19,29H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyLKGLUPJYARHGDQ-UHFFFAOYSA-N
XLogP4.53
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 58930578
N-(2-aminophenyl)-4-[[[4-(6-cyano-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 44570853
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-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid
CID 58930536
N-(2-aminophenyl)-4-[[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]methyl]benzamide
CID 58930542
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715
N-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenylbenzamide
CID 18672579
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone
CID 58102011
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570975) is N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide is CN(C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is LKGLUPJYARHGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-34(2)16-17-36-23-7-5-6-22(18-23)25-14-15-30-28(33-25)31-19-20-10-12-21(13-11-20)27(35)32-26-9-4-3-8-24(26)29/h3-15,18H,16-17,19,29H2,1-2H3,(H,32,35)(H,30,31,33).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 482.59 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[3-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).