methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C13H15BrN2O3S — CID 8822616

IUPACmethyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2O3S/c1-7-10(12(17)19-4)11(9-5-8(14)6-20-9)16(3)13(18)15(7)2/h5-6,11H,1-4H3/t11-/m0/s1
InChIKeyKLXJLRDFHWWWRH-NSHDSACASA-N
MW359.25 g/mol
LogP3.00
Rot. Bonds2

About methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 8822616) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID8822616
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Namemethyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2O3S/c1-7-10(12(17)19-4)11(9-5-8(14)6-20-9)16(3)13(18)15(7)2/h5-6,11H,1-4H3/t11-/m0/s1
InChIKeyKLXJLRDFHWWWRH-NSHDSACASA-N
XLogP3.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822651
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864334
methyl 4-(4-methoxycarbonylphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 17421958
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103668
2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862895
methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8822121
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822634
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 8822616) is methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cc(Br)cs1.
What is the InChIKey of methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is KLXJLRDFHWWWRH-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-7-10(12(17)19-4)11(9-5-8(14)6-20-9)16(3)13(18)15(7)2/h5-6,11H,1-4H3/t11-/m0/s1.
What are the key properties of methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8822616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).