[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C14H13N3O5 — CID 2100692

IUPAC[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)NCc1ccccc1
InChIInChI=1S/C14H13N3O5/c18-11(15-6-9-4-2-1-3-5-9)8-22-13(20)10-7-16-14(21)17-12(10)19/h1-5,7H,6,8H2,(H,15,18)(H2,16,17,19,21)
InChIKeyFACBQCHGGXHSRL-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.46
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100692) 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-5-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100692
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)NCc1ccccc1
InChIInChI=1S/C14H13N3O5/c18-11(15-6-9-4-2-1-3-5-9)8-22-13(20)10-7-16-14(21)17-12(10)19/h1-5,7H,6,8H2,(H,15,18)(H2,16,17,19,21)
InChIKeyFACBQCHGGXHSRL-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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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 16249897
[2-(Benzylamino)-2-oxoethyl] 2-methylprop-2-enoate
CID 2447792
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447905
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629715
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2365041
[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2448446
[2-oxo-2-(1-phenylethylamino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4408873
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4879964
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2447772

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100692) is [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is FACBQCHGGXHSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-11(15-6-9-4-2-1-3-5-9)8-22-13(20)10-7-16-14(21)17-12(10)19/h1-5,7H,6,8H2,(H,15,18)(H2,16,17,19,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-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-5-carboxylate is sourced from PubChem (CID 2100692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).