2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide

C27H26N4O3 — CID 172838692

IUPAC2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide
SMILESCOc1cccc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(-c3ncccn3)cc2)c1N
InChIInChI=1S/C27H26N4O3/c1-18-8-13-22(31(2)27(32)21-6-4-7-23(33-3)25(21)28)24(16-18)34-17-19-9-11-20(12-10-19)26-29-14-5-15-30-26/h4-16H,17,28H2,1-3H3
InChIKeyWMRJGXXHFSBQGR-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.90
Rot. Bonds7

About 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide

2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide (PubChem CID 172838692) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide.

Molecular Properties

Compound Name2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide
PubChem CID172838692
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide
SMILESCOc1cccc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(-c3ncccn3)cc2)c1N
InChIInChI=1S/C27H26N4O3/c1-18-8-13-22(31(2)27(32)21-6-4-7-23(33-3)25(21)28)24(16-18)34-17-19-9-11-20(12-10-19)26-29-14-5-15-30-26/h4-16H,17,28H2,1-3H3
InChIKeyWMRJGXXHFSBQGR-UHFFFAOYSA-N
XLogP4.90
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-methyl-N-(4-methyl-2-phenylmethoxyphenyl)benzamide
CID 140987457
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
CID 23226388
2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 142630810
2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide
CID 18354910
N-[2-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-3-methoxy-N-methylbenzamide
CID 18791450
N-(4-chloro-2-phenylmethoxyphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22010907
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
2-amino-3-[(4-methylphenyl)methoxy]phenol
CID 114764418
tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
CID 70058584
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
4-amino-N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methylbenzamide
CID 22010568
(5-methyl-3-pyridinyl)methyl 2-amino-3-methoxybenzoate
CID 102878407

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide?
The IUPAC name of 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide (CID 172838692) is 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide.
What is the SMILES notation for 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide?
The canonical SMILES for 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide is COc1cccc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(-c3ncccn3)cc2)c1N.
What is the InChIKey of 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide?
The InChIKey is WMRJGXXHFSBQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-8-13-22(31(2)27(32)21-6-4-7-23(33-3)25(21)28)24(16-18)34-17-19-9-11-20(12-10-19)26-29-14-5-15-30-26/h4-16H,17,28H2,1-3H3.
What are the key properties of 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide?
2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide is sourced from PubChem (CID 172838692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).