2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid

C8H10N4O5 — CID 136959395

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
SMILESNc1c(NC(CC(=O)O)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H10N4O5/c9-5-6(10-2-11-7(5)15)12-3(8(16)17)1-4(13)14/h2-3H,1,9H2,(H,13,14)(H,16,17)(H2,10,11,12,15)
InChIKeyDSOZLFBRQTZCHW-UHFFFAOYSA-N
MW242.19 g/mol
LogP-1.31
Rot. Bonds5

About 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid (PubChem CID 136959395) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
PubChem CID136959395
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid
SMILESNc1c(NC(CC(=O)O)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H10N4O5/c9-5-6(10-2-11-7(5)15)12-3(8(16)17)1-4(13)14/h2-3H,1,9H2,(H,13,14)(H,16,17)(H2,10,11,12,15)
InChIKeyDSOZLFBRQTZCHW-UHFFFAOYSA-N
XLogP-1.31
TPSA158.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid (CID 136959395) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid is Nc1c(NC(CC(=O)O)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
The InChIKey is DSOZLFBRQTZCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5/c9-5-6(10-2-11-7(5)15)12-3(8(16)17)1-4(13)14/h2-3H,1,9H2,(H,13,14)(H,16,17)(H2,10,11,12,15).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid has a molecular weight of 242.19 g/mol, XLogP of -1.31, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanedioic acid is sourced from PubChem (CID 136959395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).