[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

C21H23N3O4 — CID 55494209

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OC(C)C(=O)Nc3ncccn3)c2cc1C(C)C
InChIInChI=1S/C21H23N3O4/c1-12(2)16-10-17-15(11-27-18(17)8-13(16)3)9-19(25)28-14(4)20(26)24-21-22-6-5-7-23-21/h5-8,10-12,14H,9H2,1-4H3,(H,22,23,24,26)
InChIKeyFYIQBUUIPANMGL-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.77
Rot. Bonds6

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (PubChem CID 55494209) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
PubChem CID55494209
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OC(C)C(=O)Nc3ncccn3)c2cc1C(C)C
InChIInChI=1S/C21H23N3O4/c1-12(2)16-10-17-15(11-27-18(17)8-13(16)3)9-19(25)28-14(4)20(26)24-21-22-6-5-7-23-21/h5-8,10-12,14H,9H2,1-4H3,(H,22,23,24,26)
InChIKeyFYIQBUUIPANMGL-UHFFFAOYSA-N
XLogP3.77
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (CID 55494209) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OC(C)C(=O)Nc3ncccn3)c2cc1C(C)C.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The InChIKey is FYIQBUUIPANMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12(2)16-10-17-15(11-27-18(17)8-13(16)3)9-19(25)28-14(4)20(26)24-21-22-6-5-7-23-21/h5-8,10-12,14H,9H2,1-4H3,(H,22,23,24,26).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate has a molecular weight of 381.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 55494209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).