benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate

C20H18N2O3 — CID 174195714

IUPACbenzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate
SMILESCCc1ncc(C(=O)OCc2ccccc2)c(Oc2ccccc2)n1
InChIInChI=1S/C20H18N2O3/c1-2-18-21-13-17(19(22-18)25-16-11-7-4-8-12-16)20(23)24-14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3
InChIKeyVZJDXSACASQLHY-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.19
Rot. Bonds6

About benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate

benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate (PubChem CID 174195714) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate
PubChem CID174195714
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namebenzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate
SMILESCCc1ncc(C(=O)OCc2ccccc2)c(Oc2ccccc2)n1
InChIInChI=1S/C20H18N2O3/c1-2-18-21-13-17(19(22-18)25-16-11-7-4-8-12-16)20(23)24-14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3
InChIKeyVZJDXSACASQLHY-UHFFFAOYSA-N
XLogP4.19
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethyl-2-(phenylmethoxymethyl)pyrimidine-5-carboxylate
CID 165448403
ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 170718101
ethyl 2-(1-fluorocyclopentyl)-4-phenoxypyrimidine-5-carboxylate
CID 170718339
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
benzyl 2,6-difluoropyridine-3-carboxylate
CID 20501992
4-benzylperoxy-2-phenoxypyrimidine-5-carboxamide
CID 87690845
ethyl 2-phenoxy-6-prop-1-en-2-ylpyridine-3-carboxylate
CID 170718105
ethyl 5-methyl-2-(phenylmethoxymethyl)pyrimidine-4-carboxylate
CID 165444834
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate (CID 174195714) is benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate is CCc1ncc(C(=O)OCc2ccccc2)c(Oc2ccccc2)n1.
What is the InChIKey of benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate?
The InChIKey is VZJDXSACASQLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-2-18-21-13-17(19(22-18)25-16-11-7-4-8-12-16)20(23)24-14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3.
What are the key properties of benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate?
benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate is sourced from PubChem (CID 174195714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).