3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one

C13H14ClN3O — CID 63769163

IUPAC3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(Cl)c(N)c2)c(C)n1
InChIInChI=1S/C13H14ClN3O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(14)12(15)6-10/h3-6H,7,15H2,1-2H3
InChIKeyPGEZTARRZCMUOV-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.14
Rot. Bonds2

About 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one

3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63769163) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63769163
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(Cl)c(N)c2)c(C)n1
InChIInChI=1S/C13H14ClN3O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(14)12(15)6-10/h3-6H,7,15H2,1-2H3
InChIKeyPGEZTARRZCMUOV-UHFFFAOYSA-N
XLogP2.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one (CID 63769163) is 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(Cl)c(N)c2)c(C)n1.
What is the InChIKey of 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is PGEZTARRZCMUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-5-13(18)17(9(2)16-8)7-10-3-4-11(14)12(15)6-10/h3-6H,7,15H2,1-2H3.
What are the key properties of 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 263.73 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).