[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C18H17N3O5 — CID 55495124

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OC(C)C(=O)Nc2ncccn2)oc2ccccc12
InChIInChI=1S/C18H17N3O5/c1-11(16(22)21-18-19-8-5-9-20-18)25-17(23)15-13(10-24-2)12-6-3-4-7-14(12)26-15/h3-9,11H,10H2,1-2H3,(H,19,20,21,22)
InChIKeyDNEFNDZOQCMCOP-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.55
Rot. Bonds6

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 55495124) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID55495124
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OC(C)C(=O)Nc2ncccn2)oc2ccccc12
InChIInChI=1S/C18H17N3O5/c1-11(16(22)21-18-19-8-5-9-20-18)25-17(23)15-13(10-24-2)12-6-3-4-7-14(12)26-15/h3-9,11H,10H2,1-2H3,(H,19,20,21,22)
InChIKeyDNEFNDZOQCMCOP-UHFFFAOYSA-N
XLogP2.55
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 55495124) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OC(C)C(=O)Nc2ncccn2)oc2ccccc12.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is DNEFNDZOQCMCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(16(22)21-18-19-8-5-9-20-18)25-17(23)15-13(10-24-2)12-6-3-4-7-14(12)26-15/h3-9,11H,10H2,1-2H3,(H,19,20,21,22).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).