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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6R)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449148
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449184
methyl (6R)-6-(3,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863479
methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449160
methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 8822170
methyl 3-butyl-6-(3,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 51110622
methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652462
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527

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).