[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

C14H13N3O5 — CID 2447772

IUPAC[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)NCc1ccccc1
InChIInChI=1S/C14H13N3O5/c18-11-6-10(16-14(21)17-11)13(20)22-8-12(19)15-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,19)(H2,16,17,18,21)
InChIKeyKQCYSOGGFOODTC-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.46
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 2447772) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID2447772
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)NCc1ccccc1
InChIInChI=1S/C14H13N3O5/c18-11-6-10(16-14(21)17-11)13(20)22-8-12(19)15-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,19)(H2,16,17,18,21)
InChIKeyKQCYSOGGFOODTC-UHFFFAOYSA-N
XLogP-0.46
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 2447772) is [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is KQCYSOGGFOODTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-11-6-10(16-14(21)17-11)13(20)22-8-12(19)15-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,19)(H2,16,17,18,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 303.27 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2447772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).