2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid

C12H13N5O5 — CID 90384867

IUPAC2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(NC(=O)Oc1cnc(-n2cccn2)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13N5O5/c1-12(2,9(19)20)16-11(21)22-7-6-13-10(15-8(7)18)17-5-3-4-14-17/h3-6H,1-2H3,(H,16,21)(H,19,20)(H,13,15,18)
InChIKeySBAXVUJPFDEBJT-UHFFFAOYSA-N
MW307.27 g/mol
LogP-0.09
Rot. Bonds4

About 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid

2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid (PubChem CID 90384867) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid
PubChem CID90384867
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(NC(=O)Oc1cnc(-n2cccn2)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13N5O5/c1-12(2,9(19)20)16-11(21)22-7-6-13-10(15-8(7)18)17-5-3-4-14-17/h3-6H,1-2H3,(H,16,21)(H,19,20)(H,13,15,18)
InChIKeySBAXVUJPFDEBJT-UHFFFAOYSA-N
XLogP-0.09
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid (CID 90384867) is 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid is CC(C)(NC(=O)Oc1cnc(-n2cccn2)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SBAXVUJPFDEBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-12(2,9(19)20)16-11(21)22-7-6-13-10(15-8(7)18)17-5-3-4-14-17/h3-6H,1-2H3,(H,16,21)(H,19,20)(H,13,15,18).
What are the key properties of 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid?
2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 90384867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).