2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

C13H12ClFN2O2 — CID 82802809

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(Cc2cccc(Cl)c2F)[nH]c1=O
InChIInChI=1S/C13H12ClFN2O2/c1-2-8-12(18)16-10(17-13(8)19)6-7-4-3-5-9(14)11(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyLTWASSLRPYIFGF-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.42
Rot. Bonds3

About 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 82802809) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID82802809
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(Cc2cccc(Cl)c2F)[nH]c1=O
InChIInChI=1S/C13H12ClFN2O2/c1-2-8-12(18)16-10(17-13(8)19)6-7-4-3-5-9(14)11(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyLTWASSLRPYIFGF-UHFFFAOYSA-N
XLogP2.42
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 63613280
2-[(3-chlorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63611264
2-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63612286
2-[(3-chloro-2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941243
2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63612279
5-bromo-2-[(2-chlorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284950
5-ethyl-4-hydroxy-2-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 55215281
5-ethyl-4-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 63612447
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
5-bromo-2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287562
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
5-ethyl-4-hydroxy-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66094453

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 82802809) is 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(Cc2cccc(Cl)c2F)[nH]c1=O.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is LTWASSLRPYIFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-2-8-12(18)16-10(17-13(8)19)6-7-4-3-5-9(14)11(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 282.70 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 82802809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).