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

C12H16ClFN2O2 — CID 114129738

IUPAC6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC1CCCC(Cn2c(=O)[nH]c(Cl)c(F)c2=O)C1
InChIInChI=1S/C12H16ClFN2O2/c1-7-3-2-4-8(5-7)6-16-11(17)9(14)10(13)15-12(16)18/h7-8H,2-6H2,1H3,(H,15,18)
InChIKeyPCACJRYGUHHBMZ-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.16
Rot. Bonds2

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

6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 114129738) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID114129738
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Name6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC1CCCC(Cn2c(=O)[nH]c(Cl)c(F)c2=O)C1
InChIInChI=1S/C12H16ClFN2O2/c1-7-3-2-4-8(5-7)6-16-11(17)9(14)10(13)15-12(16)18/h7-8H,2-6H2,1H3,(H,15,18)
InChIKeyPCACJRYGUHHBMZ-UHFFFAOYSA-N
XLogP2.16
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione (CID 114129738) is 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione is CC1CCCC(Cn2c(=O)[nH]c(Cl)c(F)c2=O)C1.
What is the InChIKey of 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PCACJRYGUHHBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-7-3-2-4-8(5-7)6-16-11(17)9(14)10(13)15-12(16)18/h7-8H,2-6H2,1H3,(H,15,18).
What are the key properties of 6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
6-chloro-5-fluoro-3-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 274.72 g/mol, XLogP of 2.16, 2 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-[(3-methylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114129738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).