ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate

C29H27N3O4 — CID 170790132

IUPACethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccccc2C)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C29H27N3O4/c1-4-35-27(33)17-32-28(21-10-6-5-9-18(21)2)30-16-24(29(32)34)31-19(3)20-13-14-26-23(15-20)22-11-7-8-12-25(22)36-26/h5-16,19,31H,4,17H2,1-3H3/t19-/m1/s1
InChIKeyUZUMBYJCUGHFQZ-LJQANCHMSA-N
MW481.55 g/mol
LogP5.85
Rot. Bonds7

About ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate

ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 170790132) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID170790132
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Nameethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccccc2C)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C29H27N3O4/c1-4-35-27(33)17-32-28(21-10-6-5-9-18(21)2)30-16-24(29(32)34)31-19(3)20-13-14-26-23(15-20)22-11-7-8-12-25(22)36-26/h5-16,19,31H,4,17H2,1-3H3/t19-/m1/s1
InChIKeyUZUMBYJCUGHFQZ-LJQANCHMSA-N
XLogP5.85
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.85
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-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate (CID 170790132) is ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate is CCOC(=O)Cn1c(-c2ccccc2C)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is UZUMBYJCUGHFQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-4-35-27(33)17-32-28(21-10-6-5-9-18(21)2)30-16-24(29(32)34)31-19(3)20-13-14-26-23(15-20)22-11-7-8-12-25(22)36-26/h5-16,19,31H,4,17H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate?
ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 481.55 g/mol, XLogP of 5.85, 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-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 170790132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).