2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride

C7H11Cl2N3O3 — CID 138039928

IUPAC2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.NC(Cc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C7H9N3O3.2ClH/c8-4(7(12)13)3-5-9-2-1-6(11)10-5;;/h1-2,4H,3,8H2,(H,12,13)(H,9,10,11);2*1H
InChIKeyZPRDDRBIQFPWCP-UHFFFAOYSA-N
MW256.09 g/mol
LogP-0.43
Rot. Bonds3

About 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride

2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride (PubChem CID 138039928) has the molecular formula C7H11Cl2N3O3 and a molecular weight of 256.09 g/mol. Its IUPAC name is 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride
PubChem CID138039928
Molecular FormulaC7H11Cl2N3O3
Molecular Weight256.09 g/mol
Exact Mass255.02
IUPAC Name2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.NC(Cc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C7H9N3O3.2ClH/c8-4(7(12)13)3-5-9-2-1-6(11)10-5;;/h1-2,4H,3,8H2,(H,12,13)(H,9,10,11);2*1H
InChIKeyZPRDDRBIQFPWCP-UHFFFAOYSA-N
XLogP-0.43
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride (CID 138039928) is 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride is Cl.Cl.NC(Cc1nccc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride?
The InChIKey is ZPRDDRBIQFPWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3.2ClH/c8-4(7(12)13)3-5-9-2-1-6(11)10-5;;/h1-2,4H,3,8H2,(H,12,13)(H,9,10,11);2*1H.
What are the key properties of 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride?
2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride has a molecular weight of 256.09 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 138039928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).