methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C13H15BrN2O3S — CID 8822068

IUPACmethyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@H](c2ccc(Br)s2)C(C(=O)OC)=C1C
InChIInChI=1S/C13H15BrN2O3S/c1-4-16-7(2)10(12(17)19-3)11(15-13(16)18)8-5-6-9(14)20-8/h5-6,11H,4H2,1-3H3,(H,15,18)/t11-/m1/s1
InChIKeyNYCCAMWCIKAMJH-LLVKDONJSA-N
MW359.25 g/mol
LogP3.04
Rot. Bonds3

About methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8822068) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8822068
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Namemethyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@H](c2ccc(Br)s2)C(C(=O)OC)=C1C
InChIInChI=1S/C13H15BrN2O3S/c1-4-16-7(2)10(12(17)19-3)11(15-13(16)18)8-5-6-9(14)20-8/h5-6,11H,4H2,1-3H3,(H,15,18)/t11-/m1/s1
InChIKeyNYCCAMWCIKAMJH-LLVKDONJSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428088
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8822076
ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
ethyl (6S)-6-(5-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086177
methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(cyclopropylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 94658087
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
methyl 6-(3,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17476927
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
methyl 6-(2,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2966171
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427
methyl 3-ethyl-4-methyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 2917533

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 8822068) is methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)N[C@H](c2ccc(Br)s2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NYCCAMWCIKAMJH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-4-16-7(2)10(12(17)19-3)11(15-13(16)18)8-5-6-9(14)20-8/h5-6,11H,4H2,1-3H3,(H,15,18)/t11-/m1/s1.
What are the key properties of methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8822068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).