cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C19H22ClFN2O3 — CID 3883922

IUPACcyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2c(F)cccc2Cl)NC(=O)N1C
InChIInChI=1S/C19H22ClFN2O3/c1-11-15(18(24)26-12-7-4-3-5-8-12)17(22-19(25)23(11)2)16-13(20)9-6-10-14(16)21/h6,9-10,12,17H,3-5,7-8H2,1-2H3,(H,22,25)
InChIKeyBNXAOSXAKQFWLB-UHFFFAOYSA-N
MW380.85 g/mol
LogP4.33
Rot. Bonds3

About cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3883922) has the molecular formula C19H22ClFN2O3 and a molecular weight of 380.85 g/mol. Its IUPAC name is cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3883922
Molecular FormulaC19H22ClFN2O3
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Namecyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2c(F)cccc2Cl)NC(=O)N1C
InChIInChI=1S/C19H22ClFN2O3/c1-11-15(18(24)26-12-7-4-3-5-8-12)17(22-19(25)23(11)2)16-13(20)9-6-10-14(16)21/h6,9-10,12,17H,3-5,7-8H2,1-2H3,(H,22,25)
InChIKeyBNXAOSXAKQFWLB-UHFFFAOYSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7013132
cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060628
6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
CID 59544077
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
cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645287
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
cyclopentyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443777
cyclopentyl 3,4-dimethyl-2-oxo-6-(2-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2864157
cyclohexyl 3-chloro-2-fluorobenzoate
CID 91722751
cyclopentyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847451
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649507

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3883922) is cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2c(F)cccc2Cl)NC(=O)N1C.
What is the InChIKey of cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BNXAOSXAKQFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3/c1-11-15(18(24)26-12-7-4-3-5-8-12)17(22-19(25)23(11)2)16-13(20)9-6-10-14(16)21/h6,9-10,12,17H,3-5,7-8H2,1-2H3,(H,22,25).
What are the key properties of cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 380.85 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3883922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).