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

C9H10N4O3 — CID 136972283

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid
SMILESC#CCC(Nc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H10N4O3/c1-2-3-5(9(15)16)13-7-6(10)8(14)12-4-11-7/h1,4-5H,3,10H2,(H,15,16)(H2,11,12,13,14)
InChIKeyCFSPZTPUAMFTRT-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.76
Rot. Bonds4

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

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid (PubChem CID 136972283) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid
PubChem CID136972283
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid
SMILESC#CCC(Nc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C9H10N4O3/c1-2-3-5(9(15)16)13-7-6(10)8(14)12-4-11-7/h1,4-5H,3,10H2,(H,15,16)(H2,11,12,13,14)
InChIKeyCFSPZTPUAMFTRT-UHFFFAOYSA-N
XLogP-0.76
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid (CID 136972283) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid is C#CCC(Nc1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
The InChIKey is CFSPZTPUAMFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-2-3-5(9(15)16)13-7-6(10)8(14)12-4-11-7/h1,4-5H,3,10H2,(H,15,16)(H2,11,12,13,14).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid has a molecular weight of 222.20 g/mol, XLogP of -0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid is sourced from PubChem (CID 136972283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).