3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid

C15H14N4O4 — CID 150551891

IUPAC3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid
SMILESCc1cc(-c2nccc(OC(=O)C(=CN)C(=O)O)n2)cc(C)n1
InChIInChI=1S/C15H14N4O4/c1-8-5-10(6-9(2)18-8)13-17-4-3-12(19-13)23-15(22)11(7-16)14(20)21/h3-7H,16H2,1-2H3,(H,20,21)
InChIKeyIIAXTFJJCXCFQT-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.99
Rot. Bonds4

About 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid

3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid (PubChem CID 150551891) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid
PubChem CID150551891
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid
SMILESCc1cc(-c2nccc(OC(=O)C(=CN)C(=O)O)n2)cc(C)n1
InChIInChI=1S/C15H14N4O4/c1-8-5-10(6-9(2)18-8)13-17-4-3-12(19-13)23-15(22)11(7-16)14(20)21/h3-7H,16H2,1-2H3,(H,20,21)
InChIKeyIIAXTFJJCXCFQT-UHFFFAOYSA-N
XLogP0.99
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid?
The IUPAC name of 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid (CID 150551891) is 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid.
What is the SMILES notation for 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid?
The canonical SMILES for 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid is Cc1cc(-c2nccc(OC(=O)C(=CN)C(=O)O)n2)cc(C)n1.
What is the InChIKey of 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid?
The InChIKey is IIAXTFJJCXCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-8-5-10(6-9(2)18-8)13-17-4-3-12(19-13)23-15(22)11(7-16)14(20)21/h3-7H,16H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid?
3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid has a molecular weight of 314.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid is sourced from PubChem (CID 150551891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).