ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate

C27H31FN2O5 — CID 22137706

IUPACethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(CC)nc(-c3ccc(F)cc3)cc2=O)cc1)OCC
InChIInChI=1S/C27H31FN2O5/c1-4-25-29-23(20-9-11-21(28)12-10-20)18-26(31)30(25)15-16-35-22-13-7-19(8-14-22)17-24(33-5-2)27(32)34-6-3/h7-14,18,24H,4-6,15-17H2,1-3H3
InChIKeyKRJXEVIJKVTCMD-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.20
Rot. Bonds12

About ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate (PubChem CID 22137706) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate
PubChem CID22137706
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Nameethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(CC)nc(-c3ccc(F)cc3)cc2=O)cc1)OCC
InChIInChI=1S/C27H31FN2O5/c1-4-25-29-23(20-9-11-21(28)12-10-20)18-26(31)30(25)15-16-35-22-13-7-19(8-14-22)17-24(33-5-2)27(32)34-6-3/h7-14,18,24H,4-6,15-17H2,1-3H3
InChIKeyKRJXEVIJKVTCMD-UHFFFAOYSA-N
XLogP4.20
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate (CID 22137706) is ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(CC)nc(-c3ccc(F)cc3)cc2=O)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate?
The InChIKey is KRJXEVIJKVTCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-4-25-29-23(20-9-11-21(28)12-10-20)18-26(31)30(25)15-16-35-22-13-7-19(8-14-22)17-24(33-5-2)27(32)34-6-3/h7-14,18,24H,4-6,15-17H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 482.55 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22137706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).