butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H18BrFN2O3 — CID 123447743

IUPACbutan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(C)OC(=O)C1C(C)=NC(=O)NC1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H18BrFN2O3/c1-4-8(2)23-15(21)13-9(3)19-16(22)20-14(13)10-5-6-12(18)11(17)7-10/h5-8,13-14H,4H2,1-3H3,(H,20,22)
InChIKeyJVYRPHBEAXEPNB-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.77
Rot. Bonds4

About butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123447743) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123447743
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC Namebutan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(C)OC(=O)C1C(C)=NC(=O)NC1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H18BrFN2O3/c1-4-8(2)23-15(21)13-9(3)19-16(22)20-14(13)10-5-6-12(18)11(17)7-10/h5-8,13-14H,4H2,1-3H3,(H,20,22)
InChIKeyJVYRPHBEAXEPNB-UHFFFAOYSA-N
XLogP3.77
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921406
2-methylpropyl 6-(3-bromo-4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921298
propan-2-yl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91048291
tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91244720
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921404
propan-2-yl 6-(5-bromothiophen-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921281
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921235
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
tert-butyl 6-(4-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123920874

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123447743) is butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC(C)OC(=O)C1C(C)=NC(=O)NC1c1ccc(F)c(Br)c1.
What is the InChIKey of butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JVYRPHBEAXEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-4-8(2)23-15(21)13-9(3)19-16(22)20-14(13)10-5-6-12(18)11(17)7-10/h5-8,13-14H,4H2,1-3H3,(H,20,22).
What are the key properties of butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123447743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).