ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate

C21H21N3O2 — CID 53248772

IUPACethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-26-20(25)18-15(2)23-21(22-14-16-10-6-4-7-11-16)24-19(18)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyKLIDXBCDJYMUGE-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.24
Rot. Bonds6

About ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53248772) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53248772
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-3-26-20(25)18-15(2)23-21(22-14-16-10-6-4-7-11-16)24-19(18)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyKLIDXBCDJYMUGE-UHFFFAOYSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11152240
Ethyl 4-amino-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 611239
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
Ethyl 4-methyl-2-phenyl-6-(propanoylamino)pyrimidine-5-carboxylate
CID 830687
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
Ethyl 6-(butylamino)-5-cyano-2-phenylnicotinate
CID 3393240
Ethyl 5-cyano-2-phenyl-6-(propylamino)nicotinate
CID 3644194
Ethyl 6-(allylamino)-5-cyano-2-phenylnicotinate
CID 3841301
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427
Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate
CID 9929821
Ethyl 4-(isobutyrylamino)-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 830688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 53248772) is ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(NCc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is KLIDXBCDJYMUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-26-20(25)18-15(2)23-21(22-14-16-10-6-4-7-11-16)24-19(18)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53248772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).