2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione

C13H13ClN2O2 — CID 80656170

IUPAC2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
SMILESCc1ccccc1C1C(=O)N=C(C(C)Cl)NC1=O
InChIInChI=1S/C13H13ClN2O2/c1-7-5-3-4-6-9(7)10-12(17)15-11(8(2)14)16-13(10)18/h3-6,8,10H,1-2H3,(H,15,16,17,18)
InChIKeyFUFKZKOJGUZYCR-UHFFFAOYSA-N
MW264.71 g/mol
LogP1.76
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione

2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione (PubChem CID 80656170) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
PubChem CID80656170
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
SMILESCc1ccccc1C1C(=O)N=C(C(C)Cl)NC1=O
InChIInChI=1S/C13H13ClN2O2/c1-7-5-3-4-6-9(7)10-12(17)15-11(8(2)14)16-13(10)18/h3-6,8,10H,1-2H3,(H,15,16,17,18)
InChIKeyFUFKZKOJGUZYCR-UHFFFAOYSA-N
XLogP1.76
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione (CID 80656170) is 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione is Cc1ccccc1C1C(=O)N=C(C(C)Cl)NC1=O.
What is the InChIKey of 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is FUFKZKOJGUZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7-5-3-4-6-9(7)10-12(17)15-11(8(2)14)16-13(10)18/h3-6,8,10H,1-2H3,(H,15,16,17,18).
What are the key properties of 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione?
2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 264.71 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80656170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).