6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione

C13H12ClFN2O2 — CID 113404659

IUPAC6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc(CCn2c(=O)[nH]c(Cl)c(F)c2=O)c1
InChIInChI=1S/C13H12ClFN2O2/c1-8-3-2-4-9(7-8)5-6-17-12(18)10(15)11(14)16-13(17)19/h2-4,7H,5-6H2,1H3,(H,16,19)
InChIKeyAKGDUYBUONPOKV-UHFFFAOYSA-N
MW282.70 g/mol
LogP1.88
Rot. Bonds3

About 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione

6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 113404659) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione
PubChem CID113404659
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc(CCn2c(=O)[nH]c(Cl)c(F)c2=O)c1
InChIInChI=1S/C13H12ClFN2O2/c1-8-3-2-4-9(7-8)5-6-17-12(18)10(15)11(14)16-13(17)19/h2-4,7H,5-6H2,1H3,(H,16,19)
InChIKeyAKGDUYBUONPOKV-UHFFFAOYSA-N
XLogP1.88
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-[2-(4-chlorophenyl)ethyl]-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404580
6-chloro-3-[(4-chlorophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404444
3-[2-(3-methylphenyl)ethyl]-1H-imidazol-2-one
CID 103125537
3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
CID 63385719
6-chloro-5-methyl-3-[2-(2-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 113404223
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547117
6-chloro-5-fluoro-3-(2-piperidin-1-ylethyl)-1H-pyrimidine-2,4-dione
CID 113404547
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
2-[2-(3-methylphenyl)ethyl]pyrazolidin-3-one
CID 105456569
2,5-dimethyl-1-[2-(3-methylphenyl)ethyl]pyrrole-3-carbaldehyde
CID 62312680
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione (CID 113404659) is 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione is Cc1cccc(CCn2c(=O)[nH]c(Cl)c(F)c2=O)c1.
What is the InChIKey of 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is AKGDUYBUONPOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-8-3-2-4-9(7-8)5-6-17-12(18)10(15)11(14)16-13(17)19/h2-4,7H,5-6H2,1H3,(H,16,19).
What are the key properties of 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione?
6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 282.70 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).