ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate

C21H21N3O2 — CID 68644845

IUPACethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-26-20(25)18-14-22-21(23-19(18)17-12-8-5-9-13-17)24(2)15-16-10-6-4-7-11-16/h4-14H,3,15H2,1-2H3
InChIKeyBAUXZZMRKHBANI-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate

ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate (PubChem CID 68644845) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
PubChem CID68644845
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-26-20(25)18-14-22-21(23-19(18)17-12-8-5-9-13-17)24(2)15-16-10-6-4-7-11-16/h4-14H,3,15H2,1-2H3
InChIKeyBAUXZZMRKHBANI-UHFFFAOYSA-N
XLogP3.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109256866
ethyl 4-[benzyl(methyl)amino]-6-ethoxyquinoline-3-carboxylate
CID 6621000
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate
CID 68851709
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
2-[benzyl(methyl)amino]-N-[3-(4-cyanophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 67013211
5-ethoxycarbonyl-3-hydroxy-2-phenylpyridine-4-carboxylic acid;hydrochloride
CID 131710706
ethyl 6-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 165350273
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
2-[benzyl(methyl)amino]-N,N-diethylpyrimidine-4-carboxamide
CID 109305008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate (CID 68644845) is ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate?
The InChIKey is BAUXZZMRKHBANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-26-20(25)18-14-22-21(23-19(18)17-12-8-5-9-13-17)24(2)15-16-10-6-4-7-11-16/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate?
ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 68644845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).