[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate

C17H20N4O3 — CID 2447697

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C17H20N4O3/c1-3-21(4-2)14-8-6-13(7-9-14)16(23)24-12-15(22)20-17-18-10-5-11-19-17/h5-11H,3-4,12H2,1-2H3,(H,18,19,20,22)
InChIKeyQGVHZNKOVOLQOG-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.12
Rot. Bonds7

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate (PubChem CID 2447697) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate
PubChem CID2447697
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C17H20N4O3/c1-3-21(4-2)14-8-6-13(7-9-14)16(23)24-12-15(22)20-17-18-10-5-11-19-17/h5-11H,3-4,12H2,1-2H3,(H,18,19,20,22)
InChIKeyQGVHZNKOVOLQOG-UHFFFAOYSA-N
XLogP2.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate (CID 2447697) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ncccn2)cc1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate?
The InChIKey is QGVHZNKOVOLQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-21(4-2)14-8-6-13(7-9-14)16(23)24-12-15(22)20-17-18-10-5-11-19-17/h5-11H,3-4,12H2,1-2H3,(H,18,19,20,22).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2447697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).