(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid

C10H13N3O2 — CID 156823511

IUPAC(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid
SMILESCC(C)c1ccnc(/C(=C\N)C(=O)O)n1
InChIInChI=1S/C10H13N3O2/c1-6(2)8-3-4-12-9(13-8)7(5-11)10(14)15/h3-6H,11H2,1-2H3,(H,14,15)/b7-5+
InChIKeyVZSHBMQPBWAIOO-FNORWQNLSA-N
MW207.23 g/mol
LogP0.98
Rot. Bonds3

About (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid

(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid (PubChem CID 156823511) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid
PubChem CID156823511
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid
SMILESCC(C)c1ccnc(/C(=C\N)C(=O)O)n1
InChIInChI=1S/C10H13N3O2/c1-6(2)8-3-4-12-9(13-8)7(5-11)10(14)15/h3-6H,11H2,1-2H3,(H,14,15)/b7-5+
InChIKeyVZSHBMQPBWAIOO-FNORWQNLSA-N
XLogP0.98
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.98
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-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid (CID 156823511) is (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid is CC(C)c1ccnc(/C(=C\N)C(=O)O)n1.
What is the InChIKey of (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid?
The InChIKey is VZSHBMQPBWAIOO-FNORWQNLSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6(2)8-3-4-12-9(13-8)7(5-11)10(14)15/h3-6H,11H2,1-2H3,(H,14,15)/b7-5+.
What are the key properties of (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid?
(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 156823511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).