[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

C14H14N4O5 — CID 2448446

IUPAC[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)NCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H14N4O5/c15-10-11(17-14(22)18-12(10)20)13(21)23-7-9(19)16-6-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19)(H2,17,18,20,22)
InChIKeyHHOYBXOKKGMZTI-UHFFFAOYSA-N
MW318.29 g/mol
LogP-0.88
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 2448446) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID2448446
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNc1c(C(=O)OCC(=O)NCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H14N4O5/c15-10-11(17-14(22)18-12(10)20)13(21)23-7-9(19)16-6-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19)(H2,17,18,20,22)
InChIKeyHHOYBXOKKGMZTI-UHFFFAOYSA-N
XLogP-0.88
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 16249897
6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 2429003
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629715
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2447772
[2-(Benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate
CID 3917438
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 8588737
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18277682
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 24687738
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 24688035
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24979494
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 24982624
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100692

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 2448446) is [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is Nc1c(C(=O)OCC(=O)NCc2ccccc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is HHOYBXOKKGMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c15-10-11(17-14(22)18-12(10)20)13(21)23-7-9(19)16-6-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19)(H2,17,18,20,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 318.29 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2448446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).