2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate

C16H18N2O3 — CID 71874314

IUPAC2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate
SMILESCCc1ncncc1C(=O)OCCOCc1ccccc1
InChIInChI=1S/C16H18N2O3/c1-2-15-14(10-17-12-18-15)16(19)21-9-8-20-11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3
InChIKeyZMRSJKKLFAGMRD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.41
Rot. Bonds7

About 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate

2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate (PubChem CID 71874314) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate
PubChem CID71874314
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate
SMILESCCc1ncncc1C(=O)OCCOCc1ccccc1
InChIInChI=1S/C16H18N2O3/c1-2-15-14(10-17-12-18-15)16(19)21-9-8-20-11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3
InChIKeyZMRSJKKLFAGMRD-UHFFFAOYSA-N
XLogP2.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-2-(phenylmethoxymethyl)pyrimidine-5-carboxylate
CID 165448403
(2-oxo-1H-quinolin-3-yl)methyl 4-ethylpyrimidine-5-carboxylate
CID 56789960
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
CID 166368741
4-ethyl-N-methoxypyrimidine-5-carboxamide
CID 130991563
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrimidine-5-carboxylic acid
CID 102973700
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate?
The IUPAC name of 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate (CID 71874314) is 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate is CCc1ncncc1C(=O)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate?
The InChIKey is ZMRSJKKLFAGMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-15-14(10-17-12-18-15)16(19)21-9-8-20-11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3.
What are the key properties of 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate?
2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 4-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 71874314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).