5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione

C9H12ClN3O2 — CID 107900569

IUPAC5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1cc(N)c(=O)n(C/C=C/Cl)c1=O
InChIInChI=1S/C9H12ClN3O2/c1-2-12-6-7(11)8(14)13(9(12)15)5-3-4-10/h3-4,6H,2,5,11H2,1H3/b4-3+
InChIKeyHRAOOZLOOMWTOJ-ONEGZZNKSA-N
MW229.67 g/mol
LogP0.36
Rot. Bonds3

About 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione

5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione (PubChem CID 107900569) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione
PubChem CID107900569
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1cc(N)c(=O)n(C/C=C/Cl)c1=O
InChIInChI=1S/C9H12ClN3O2/c1-2-12-6-7(11)8(14)13(9(12)15)5-3-4-10/h3-4,6H,2,5,11H2,1H3/b4-3+
InChIKeyHRAOOZLOOMWTOJ-ONEGZZNKSA-N
XLogP0.36
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione (CID 107900569) is 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione is CCn1cc(N)c(=O)n(C/C=C/Cl)c1=O.
What is the InChIKey of 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione?
The InChIKey is HRAOOZLOOMWTOJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-2-12-6-7(11)8(14)13(9(12)15)5-3-4-10/h3-4,6H,2,5,11H2,1H3/b4-3+.
What are the key properties of 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione?
5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione has a molecular weight of 229.67 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(E)-3-chloroprop-2-enyl]-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 107900569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).