3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one

C12H12ClN3O — CID 79583206

IUPAC3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(Cl)ccc2N)cn1
InChIInChI=1S/C12H12ClN3O/c1-8-4-12(17)16(7-15-8)6-9-5-10(13)2-3-11(9)14/h2-5,7H,6,14H2,1H3
InChIKeyMNHSKGBVEVTXHR-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.84
Rot. Bonds2

About 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one

3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 79583206) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID79583206
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cc(Cl)ccc2N)cn1
InChIInChI=1S/C12H12ClN3O/c1-8-4-12(17)16(7-15-8)6-9-5-10(13)2-3-11(9)14/h2-5,7H,6,14H2,1H3
InChIKeyMNHSKGBVEVTXHR-UHFFFAOYSA-N
XLogP1.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.84
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-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one (CID 79583206) is 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2cc(Cl)ccc2N)cn1.
What is the InChIKey of 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is MNHSKGBVEVTXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-4-12(17)16(7-15-8)6-9-5-10(13)2-3-11(9)14/h2-5,7H,6,14H2,1H3.
What are the key properties of 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one?
3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 249.70 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 79583206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).