tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate

C26H29N3O5 — CID 175993636

IUPACtert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
SMILESCOCc1ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H29N3O5/c1-16(17-10-11-22-19(12-17)18-8-6-7-9-21(18)33-22)28-20-13-27-23(15-32-5)29(25(20)31)14-24(30)34-26(2,3)4/h6-13,16,28H,14-15H2,1-5H3/t16-/m1/s1
InChIKeyVBOZWNDBPURLKB-MRXNPFEDSA-N
MW463.53 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 175993636) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID175993636
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
SMILESCOCc1ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c(=O)n1CC(=O)OC(C)(C)C
InChIInChI=1S/C26H29N3O5/c1-16(17-10-11-22-19(12-17)18-8-6-7-9-21(18)33-22)28-20-13-27-23(15-32-5)29(25(20)31)14-24(30)34-26(2,3)4/h6-13,16,28H,14-15H2,1-5H3/t16-/m1/s1
InChIKeyVBOZWNDBPURLKB-MRXNPFEDSA-N
XLogP4.80
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate (CID 175993636) is tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate is COCc1ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c(=O)n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is VBOZWNDBPURLKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16(17-10-11-22-19(12-17)18-8-6-7-9-21(18)33-22)28-20-13-27-23(15-32-5)29(25(20)31)14-24(30)34-26(2,3)4/h6-13,16,28H,14-15H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 463.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 175993636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).