2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid

C13H14N6O4 — CID 4692559

IUPAC2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESNc1nc(NCC(=O)O)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O4/c14-11-10(19(22)23)12(15-6-8-4-2-1-3-5-8)18-13(17-11)16-7-9(20)21/h1-5H,6-7H2,(H,20,21)(H4,14,15,16,17,18)
InChIKeyLZVMOACGJGYENA-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.08
Rot. Bonds7

About 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid

2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid (PubChem CID 4692559) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid
PubChem CID4692559
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESNc1nc(NCC(=O)O)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O4/c14-11-10(19(22)23)12(15-6-8-4-2-1-3-5-8)18-13(17-11)16-7-9(20)21/h1-5H,6-7H2,(H,20,21)(H4,14,15,16,17,18)
InChIKeyLZVMOACGJGYENA-UHFFFAOYSA-N
XLogP1.08
TPSA156.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid (CID 4692559) is 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid is Nc1nc(NCC(=O)O)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The InChIKey is LZVMOACGJGYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c14-11-10(19(22)23)12(15-6-8-4-2-1-3-5-8)18-13(17-11)16-7-9(20)21/h1-5H,6-7H2,(H,20,21)(H4,14,15,16,17,18).
What are the key properties of 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid?
2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid has a molecular weight of 318.29 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(benzylamino)-5-nitropyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 4692559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).