3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione

C13H14ClN3O2 — CID 63800485

IUPAC3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2ccc(N)cc2Cl)c1=O
InChIInChI=1S/C13H14ClN3O2/c1-2-16-6-5-12(18)17(13(16)19)8-9-3-4-10(15)7-11(9)14/h3-7H,2,8,15H2,1H3
InChIKeyOMGSNVFYRQTDTR-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.31
Rot. Bonds3

About 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione

3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione (PubChem CID 63800485) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
PubChem CID63800485
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2ccc(N)cc2Cl)c1=O
InChIInChI=1S/C13H14ClN3O2/c1-2-16-6-5-12(18)17(13(16)19)8-9-3-4-10(15)7-11(9)14/h3-7H,2,8,15H2,1H3
InChIKeyOMGSNVFYRQTDTR-UHFFFAOYSA-N
XLogP1.31
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
The IUPAC name of 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione (CID 63800485) is 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione is CCn1ccc(=O)n(Cc2ccc(N)cc2Cl)c1=O.
What is the InChIKey of 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
The InChIKey is OMGSNVFYRQTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-16-6-5-12(18)17(13(16)19)8-9-3-4-10(15)7-11(9)14/h3-7H,2,8,15H2,1H3.
What are the key properties of 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione?
3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione has a molecular weight of 279.73 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 63800485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).