methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C16H19BrN2O4S — CID 94060116

IUPACmethyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)N[C@@H]1c1csc(Br)c1
InChIInChI=1S/C16H19BrN2O4S/c1-9-13(15(20)22-2)14(10-6-12(17)24-8-10)18-16(21)19(9)7-11-4-3-5-23-11/h6,8,11,14H,3-5,7H2,1-2H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyCADQLFMYOYECIQ-BXUZGUMPSA-N
MW415.31 g/mol
LogP3.20
Rot. Bonds4

About methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 94060116) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID94060116
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Namemethyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)N[C@@H]1c1csc(Br)c1
InChIInChI=1S/C16H19BrN2O4S/c1-9-13(15(20)22-2)14(10-6-12(17)24-8-10)18-16(21)19(9)7-11-4-3-5-23-11/h6,8,11,14H,3-5,7H2,1-2H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyCADQLFMYOYECIQ-BXUZGUMPSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 94060116) is methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)N[C@@H]1c1csc(Br)c1.
What is the InChIKey of methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CADQLFMYOYECIQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c1-9-13(15(20)22-2)14(10-6-12(17)24-8-10)18-16(21)19(9)7-11-4-3-5-23-11/h6,8,11,14H,3-5,7H2,1-2H3,(H,18,21)/t11-,14-/m1/s1.
What are the key properties of methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 415.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 94060116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).