2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one

C12H11ClN2O2 — CID 135746695

IUPAC2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(COc2cccc(Cl)c2)n1
InChIInChI=1S/C12H11ClN2O2/c1-8-5-12(16)15-11(14-8)7-17-10-4-2-3-9(13)6-10/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyVAANRVHPUUMHHN-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.31
Rot. Bonds3

About 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one

2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135746695) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135746695
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(COc2cccc(Cl)c2)n1
InChIInChI=1S/C12H11ClN2O2/c1-8-5-12(16)15-11(14-8)7-17-10-4-2-3-9(13)6-10/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyVAANRVHPUUMHHN-UHFFFAOYSA-N
XLogP2.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one (CID 135746695) is 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(COc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VAANRVHPUUMHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-5-12(16)15-11(14-8)7-17-10-4-2-3-9(13)6-10/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one?
2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 250.69 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135746695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).