ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

C17H19N3O3 — CID 170718101

IUPACethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCCC2)nc1Oc1ccccc1
InChIInChI=1S/C17H19N3O3/c1-2-22-16(21)14-12-18-17(20-10-6-7-11-20)19-15(14)23-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyBDLMVTUFHNNQEE-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate (PubChem CID 170718101) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
PubChem CID170718101
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCCC2)nc1Oc1ccccc1
InChIInChI=1S/C17H19N3O3/c1-2-22-16(21)14-12-18-17(20-10-6-7-11-20)19-15(14)23-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyBDLMVTUFHNNQEE-UHFFFAOYSA-N
XLogP3.05
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1-fluorocyclopentyl)-4-phenoxypyrimidine-5-carboxylate
CID 170718339
ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718291
benzyl 2-ethyl-4-phenoxypyrimidine-5-carboxylate
CID 174195714
ethyl 6-cyclopentyl-5-methyl-2-phenoxypyridine-3-carboxylate
CID 170718319
ethyl 2-phenoxy-6-prop-1-en-2-ylpyridine-3-carboxylate
CID 170718105
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate (CID 170718101) is ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCCC2)nc1Oc1ccccc1.
What is the InChIKey of ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The InChIKey is BDLMVTUFHNNQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-22-16(21)14-12-18-17(20-10-6-7-11-20)19-15(14)23-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 170718101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).