ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate

C28H23F2N3O4 — CID 170789403

IUPACethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccccc2F)ncc(N[C@H](C)c2ccc3oc4c(F)cccc4c3c2)c1=O
InChIInChI=1S/C28H23F2N3O4/c1-3-36-25(34)15-33-27(19-7-4-5-9-21(19)29)31-14-23(28(33)35)32-16(2)17-11-12-24-20(13-17)18-8-6-10-22(30)26(18)37-24/h4-14,16,32H,3,15H2,1-2H3/t16-/m1/s1
InChIKeyNFUKXSLUABIIKK-MRXNPFEDSA-N
MW503.51 g/mol
LogP5.82
Rot. Bonds7

About ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate

ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 170789403) has the molecular formula C28H23F2N3O4 and a molecular weight of 503.51 g/mol. Its IUPAC name is ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID170789403
Molecular FormulaC28H23F2N3O4
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Nameethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccccc2F)ncc(N[C@H](C)c2ccc3oc4c(F)cccc4c3c2)c1=O
InChIInChI=1S/C28H23F2N3O4/c1-3-36-25(34)15-33-27(19-7-4-5-9-21(19)29)31-14-23(28(33)35)32-16(2)17-11-12-24-20(13-17)18-8-6-10-22(30)26(18)37-24/h4-14,16,32H,3,15H2,1-2H3/t16-/m1/s1
InChIKeyNFUKXSLUABIIKK-MRXNPFEDSA-N
XLogP5.82
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate (CID 170789403) is ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate is CCOC(=O)Cn1c(-c2ccccc2F)ncc(N[C@H](C)c2ccc3oc4c(F)cccc4c3c2)c1=O.
What is the InChIKey of ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is NFUKXSLUABIIKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23F2N3O4/c1-3-36-25(34)15-33-27(19-7-4-5-9-21(19)29)31-14-23(28(33)35)32-16(2)17-11-12-24-20(13-17)18-8-6-10-22(30)26(18)37-24/h4-14,16,32H,3,15H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 503.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 170789403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).