ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate

C21H25ClN2O3 — CID 70260242

IUPACethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccc(Cl)cc2)nc(OC2CCCC2)c1C(=O)OCC
InChIInChI=1S/C21H25ClN2O3/c1-3-7-17-18(21(25)26-4-2)20(27-16-8-5-6-9-16)24-19(23-17)14-10-12-15(22)13-11-14/h10-13,16H,3-9H2,1-2H3
InChIKeyFYANLAWNAOMFIS-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.25
Rot. Bonds7

About ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate (PubChem CID 70260242) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate
PubChem CID70260242
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Nameethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(-c2ccc(Cl)cc2)nc(OC2CCCC2)c1C(=O)OCC
InChIInChI=1S/C21H25ClN2O3/c1-3-7-17-18(21(25)26-4-2)20(27-16-8-5-6-9-16)24-19(23-17)14-10-12-15(22)13-11-14/h10-13,16H,3-9H2,1-2H3
InChIKeyFYANLAWNAOMFIS-UHFFFAOYSA-N
XLogP5.25
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate (CID 70260242) is ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate is CCCc1nc(-c2ccc(Cl)cc2)nc(OC2CCCC2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate?
The InChIKey is FYANLAWNAOMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-7-17-18(21(25)26-4-2)20(27-16-8-5-6-9-16)24-19(23-17)14-10-12-15(22)13-11-14/h10-13,16H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate has a molecular weight of 388.90 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-cyclopentyloxy-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 70260242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).