methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

C16H18BrFN2O3 — CID 9449173

IUPACmethyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H18BrFN2O3/c1-8(2)20-9(3)13(15(21)23-4)14(19-16(20)22)10-5-6-12(18)11(17)7-10/h5-8,14H,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyPOVGYSVYWGMTDM-AWEZNQCLSA-N
MW385.23 g/mol
LogP3.51
Rot. Bonds3

About methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449173) has the molecular formula C16H18BrFN2O3 and a molecular weight of 385.23 g/mol. Its IUPAC name is methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449173
Molecular FormulaC16H18BrFN2O3
Molecular Weight385.23 g/mol
Exact Mass384.05
IUPAC Namemethyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H18BrFN2O3/c1-8(2)20-9(3)13(15(21)23-4)14(19-16(20)22)10-5-6-12(18)11(17)7-10/h5-8,14H,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyPOVGYSVYWGMTDM-AWEZNQCLSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 9449173) is methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1ccc(F)c(Br)c1.
What is the InChIKey of methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is POVGYSVYWGMTDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-8(2)20-9(3)13(15(21)23-4)14(19-16(20)22)10-5-6-12(18)11(17)7-10/h5-8,14H,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 385.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).