1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione

C13H14ClN3O2 — CID 79582345

IUPAC1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2cc(Cl)ccc2N)c(=O)[nH]c1=O
InChIInChI=1S/C13H14ClN3O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-5-10(14)3-4-11(9)15/h3-6H,2,7,15H2,1H3,(H,16,18,19)
InChIKeyPDOIFFIQUYEXND-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.38
Rot. Bonds3

About 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione

1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione (PubChem CID 79582345) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
PubChem CID79582345
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
SMILESCCc1cn(Cc2cc(Cl)ccc2N)c(=O)[nH]c1=O
InChIInChI=1S/C13H14ClN3O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-5-10(14)3-4-11(9)15/h3-6H,2,7,15H2,1H3,(H,16,18,19)
InChIKeyPDOIFFIQUYEXND-UHFFFAOYSA-N
XLogP1.38
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione (CID 79582345) is 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione is CCc1cn(Cc2cc(Cl)ccc2N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
The InChIKey is PDOIFFIQUYEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-8-6-17(13(19)16-12(8)18)7-9-5-10(14)3-4-11(9)15/h3-6H,2,7,15H2,1H3,(H,16,18,19).
What are the key properties of 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione?
1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione has a molecular weight of 279.73 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-chlorophenyl)methyl]-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 79582345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).