(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid

C9H11N3O2 — CID 103241066

IUPAC(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid
SMILESCc1nccc(CN/C=C/C(=O)O)n1
InChIInChI=1S/C9H11N3O2/c1-7-11-5-2-8(12-7)6-10-4-3-9(13)14/h2-5,10H,6H2,1H3,(H,13,14)/b4-3+
InChIKeyLXQYBLMAWCCCII-ONEGZZNKSA-N
MW193.21 g/mol
LogP0.47
Rot. Bonds4

About (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid

(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid (PubChem CID 103241066) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid
PubChem CID103241066
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid
SMILESCc1nccc(CN/C=C/C(=O)O)n1
InChIInChI=1S/C9H11N3O2/c1-7-11-5-2-8(12-7)6-10-4-3-9(13)14/h2-5,10H,6H2,1H3,(H,13,14)/b4-3+
InChIKeyLXQYBLMAWCCCII-ONEGZZNKSA-N
XLogP0.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid (CID 103241066) is (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid is Cc1nccc(CN/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid?
The InChIKey is LXQYBLMAWCCCII-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-7-11-5-2-8(12-7)6-10-4-3-9(13)14/h2-5,10H,6H2,1H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid?
(E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid has a molecular weight of 193.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-methylpyrimidin-4-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103241066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).