6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one

C18H22ClFN2O2 — CID 59544077

IUPAC6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
SMILESCC1=C(C(=O)CCC(C)C)C(c2c(F)cccc2Cl)NC(=O)N1C
InChIInChI=1S/C18H22ClFN2O2/c1-10(2)8-9-14(23)15-11(3)22(4)18(24)21-17(15)16-12(19)6-5-7-13(16)20/h5-7,10,17H,8-9H2,1-4H3,(H,21,24)
InChIKeyVHOJNIAVOZOPHI-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.45
Rot. Bonds5

About 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one

6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one (PubChem CID 59544077) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
PubChem CID59544077
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
SMILESCC1=C(C(=O)CCC(C)C)C(c2c(F)cccc2Cl)NC(=O)N1C
InChIInChI=1S/C18H22ClFN2O2/c1-10(2)8-9-14(23)15-11(3)22(4)18(24)21-17(15)16-12(19)6-5-7-13(16)20/h5-7,10,17H,8-9H2,1-4H3,(H,21,24)
InChIKeyVHOJNIAVOZOPHI-UHFFFAOYSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3883922
2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7013132
propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4190363
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973587
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649507
methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 26002299
(4R)-5-(4-chlorobenzoyl)-4-(2-chloro-6-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7733563
methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449160
(7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
CID 22025510
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one (CID 59544077) is 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one is CC1=C(C(=O)CCC(C)C)C(c2c(F)cccc2Cl)NC(=O)N1C.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one?
The InChIKey is VHOJNIAVOZOPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-10(2)8-9-14(23)15-11(3)22(4)18(24)21-17(15)16-12(19)6-5-7-13(16)20/h5-7,10,17H,8-9H2,1-4H3,(H,21,24).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one?
6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one has a molecular weight of 352.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 59544077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).