[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate

C19H21N3O5 — CID 55494492

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OCC2CCCO2)cc1)C(=O)Nc1ncccn1
InChIInChI=1S/C19H21N3O5/c1-13(17(23)22-19-20-9-3-10-21-19)27-18(24)14-5-7-15(8-6-14)26-12-16-4-2-11-25-16/h3,5-10,13,16H,2,4,11-12H2,1H3,(H,20,21,22,23)
InChIKeyWBRQDCWVWHCZPJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.22
Rot. Bonds7

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 55494492) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID55494492
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OCC2CCCO2)cc1)C(=O)Nc1ncccn1
InChIInChI=1S/C19H21N3O5/c1-13(17(23)22-19-20-9-3-10-21-19)27-18(24)14-5-7-15(8-6-14)26-12-16-4-2-11-25-16/h3,5-10,13,16H,2,4,11-12H2,1H3,(H,20,21,22,23)
InChIKeyWBRQDCWVWHCZPJ-UHFFFAOYSA-N
XLogP2.22
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.22
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] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate (CID 55494492) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate is CC(OC(=O)c1ccc(OCC2CCCO2)cc1)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is WBRQDCWVWHCZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13(17(23)22-19-20-9-3-10-21-19)27-18(24)14-5-7-15(8-6-14)26-12-16-4-2-11-25-16/h3,5-10,13,16H,2,4,11-12H2,1H3,(H,20,21,22,23).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 371.39 g/mol, XLogP of 2.22, 7 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] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 55494492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).