(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid

C7H6ClN3O2 — CID 134562784

IUPAC(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
SMILESNc1nc(Cl)cc(/C=C/C(=O)O)n1
InChIInChI=1S/C7H6ClN3O2/c8-5-3-4(1-2-6(12)13)10-7(9)11-5/h1-3H,(H,12,13)(H2,9,10,11)/b2-1+
InChIKeyLXRDIEJGBZGBAW-OWOJBTEDSA-N
MW199.60 g/mol
LogP0.81
Rot. Bonds2

About (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid

(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid (PubChem CID 134562784) has the molecular formula C7H6ClN3O2 and a molecular weight of 199.60 g/mol. Its IUPAC name is (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
PubChem CID134562784
Molecular FormulaC7H6ClN3O2
Molecular Weight199.60 g/mol
Exact Mass199.01
IUPAC Name(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
SMILESNc1nc(Cl)cc(/C=C/C(=O)O)n1
InChIInChI=1S/C7H6ClN3O2/c8-5-3-4(1-2-6(12)13)10-7(9)11-5/h1-3H,(H,12,13)(H2,9,10,11)/b2-1+
InChIKeyLXRDIEJGBZGBAW-OWOJBTEDSA-N
XLogP0.81
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 50.81
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-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid (CID 134562784) is (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid is Nc1nc(Cl)cc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid?
The InChIKey is LXRDIEJGBZGBAW-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6ClN3O2/c8-5-3-4(1-2-6(12)13)10-7(9)11-5/h1-3H,(H,12,13)(H2,9,10,11)/b2-1+.
What are the key properties of (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid?
(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid has a molecular weight of 199.60 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 134562784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).