4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

C13H13ClN2O — CID 135978457

IUPAC4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2nc(CCl)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H13ClN2O/c1-9-2-4-10(5-3-9)6-12-15-11(8-14)7-13(17)16-12/h2-5,7H,6,8H2,1H3,(H,15,16,17)
InChIKeyAPNWHCFPJJGWSX-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.41
Rot. Bonds3

About 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135978457) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135978457
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2nc(CCl)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H13ClN2O/c1-9-2-4-10(5-3-9)6-12-15-11(8-14)7-13(17)16-12/h2-5,7H,6,8H2,1H3,(H,15,16,17)
InChIKeyAPNWHCFPJJGWSX-UHFFFAOYSA-N
XLogP2.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135978286
2-[(4-bromophenyl)methyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978166
2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one
CID 137119592
1-(chloromethyl)-4-[(4-methylphenyl)methyl]benzene
CID 22408145
4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
CID 136829218
4-(aminomethyl)-2-[(2-chlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135978376
4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886289
4-(2-aminoethyl)-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 135860490
4-ethyl-2-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]-1H-pyrimidin-6-one
CID 136914099
4-ethyl-2-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1H-pyrimidin-6-one
CID 136514512
4-(chloromethyl)-2-(1-ethylcyclopropyl)-1H-pyrimidin-6-one
CID 136678798
4-(4-methylphenyl)-2-propyl-1H-pyrimidin-6-one
CID 136955380

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135978457) is 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2nc(CCl)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is APNWHCFPJJGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-2-4-10(5-3-9)6-12-15-11(8-14)7-13(17)16-12/h2-5,7H,6,8H2,1H3,(H,15,16,17).
What are the key properties of 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 248.71 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135978457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).