1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone

C13H12ClN3O — CID 884225

IUPAC1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C13H12ClN3O/c1-7-11(8(2)18)12(15)17-13(16-7)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyMEYDQTXPLFHAEL-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.89
Rot. Bonds2

About 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone

1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone (PubChem CID 884225) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
PubChem CID884225
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C13H12ClN3O/c1-7-11(8(2)18)12(15)17-13(16-7)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyMEYDQTXPLFHAEL-UHFFFAOYSA-N
XLogP2.89
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone (CID 884225) is 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
The InChIKey is MEYDQTXPLFHAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-7-11(8(2)18)12(15)17-13(16-7)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone has a molecular weight of 261.71 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 884225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).