benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H16ClFN2O3 — CID 2924185

IUPACbenzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2c(F)cccc2Cl)NC(=O)N1
InChIInChI=1S/C19H16ClFN2O3/c1-11-15(18(24)26-10-12-6-3-2-4-7-12)17(23-19(25)22-11)16-13(20)8-5-9-14(16)21/h2-9,17H,10H2,1H3,(H2,22,23,25)
InChIKeyDZIAMRGPHIVKRA-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.85
Rot. Bonds4

About benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2924185) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2924185
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Namebenzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2c(F)cccc2Cl)NC(=O)N1
InChIInChI=1S/C19H16ClFN2O3/c1-11-15(18(24)26-10-12-6-3-2-4-7-12)17(23-19(25)22-11)16-13(20)8-5-9-14(16)21/h2-9,17H,10H2,1H3,(H2,22,23,25)
InChIKeyDZIAMRGPHIVKRA-UHFFFAOYSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2924185) is benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2c(F)cccc2Cl)NC(=O)N1.
What is the InChIKey of benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DZIAMRGPHIVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-11-15(18(24)26-10-12-6-3-2-4-7-12)17(23-19(25)22-11)16-13(20)8-5-9-14(16)21/h2-9,17H,10H2,1H3,(H2,22,23,25).
What are the key properties of benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2924185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).