ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate

C21H19N3O3 — CID 53080370

IUPACethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C21H19N3O3/c1-3-27-21(26)16-9-11-17(12-10-16)24-20(25)18-13-22-19(23-14(18)2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyVJYBQVGMFFUOOC-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.88
Rot. Bonds5

About ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate

ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate (PubChem CID 53080370) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
PubChem CID53080370
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C21H19N3O3/c1-3-27-21(26)16-9-11-17(12-10-16)24-20(25)18-13-22-19(23-14(18)2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKeyVJYBQVGMFFUOOC-UHFFFAOYSA-N
XLogP3.88
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 96596105
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
ethyl 4-[(2-propan-2-yloxybenzoyl)amino]benzoate
CID 17045515
4-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 112770537
ethyl 6-methyl-5-(phenylcarbamoyl)pyridine-2-carboxylate
CID 71763067
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
N-(3-cyanophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 110864853
ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267693
methyl 4-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]benzoate
CID 27873719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate (CID 53080370) is ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate?
The InChIKey is VJYBQVGMFFUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-27-21(26)16-9-11-17(12-10-16)24-20(25)18-13-22-19(23-14(18)2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate?
ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 53080370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).