2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid

C8H9N3O5 — CID 136959396

IUPAC2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
SMILESO=C(O)CC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H9N3O5/c12-6-2-5(9-3-10-6)11-4(8(15)16)1-7(13)14/h2-4H,1H2,(H,13,14)(H,15,16)(H2,9,10,11,12)
InChIKeyWZAFDISBXFRHTQ-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.89
Rot. Bonds5

About 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid

2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid (PubChem CID 136959396) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
PubChem CID136959396
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
SMILESO=C(O)CC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H9N3O5/c12-6-2-5(9-3-10-6)11-4(8(15)16)1-7(13)14/h2-4H,1H2,(H,13,14)(H,15,16)(H2,9,10,11,12)
InChIKeyWZAFDISBXFRHTQ-UHFFFAOYSA-N
XLogP-0.89
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959337
2-[(6-oxo-1H-pyrimidin-4-yl)amino]-2-phenylacetic acid
CID 136958731
3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959349
ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956412
5-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136972346
4-(1-ethoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956387
2-[1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclopropyl]acetic acid
CID 137262435
4-(pent-4-en-2-ylamino)-1H-pyrimidin-6-one
CID 136977021
4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
CID 136713910
4-(methylamino)-1H-pyrimidin-6-one
CID 135481447
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136956404
4-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 137016530

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The IUPAC name of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid (CID 136959396) is 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid.
What is the SMILES notation for 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The canonical SMILES for 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid is O=C(O)CC(Nc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The InChIKey is WZAFDISBXFRHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c12-6-2-5(9-3-10-6)11-4(8(15)16)1-7(13)14/h2-4H,1H2,(H,13,14)(H,15,16)(H2,9,10,11,12).
What are the key properties of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid has a molecular weight of 227.18 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid is sourced from PubChem (CID 136959396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).