2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H21BrN2O3S — CID 2053326

IUPAC2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Br)c2)N2C(=O)[C@@H](C)SC2=N1
InChIInChI=1S/C19H21BrN2O3S/c1-10(2)9-25-18(24)15-11(3)21-19-22(17(23)12(4)26-19)16(15)13-6-5-7-14(20)8-13/h5-8,10,12,16H,9H2,1-4H3/t12-,16+/m1/s1
InChIKeyWLFVTIYHEWWPPR-WBMJQRKESA-N
MW437.36 g/mol
LogP4.30
Rot. Bonds4

About 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2053326) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2053326
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Br)c2)N2C(=O)[C@@H](C)SC2=N1
InChIInChI=1S/C19H21BrN2O3S/c1-10(2)9-25-18(24)15-11(3)21-19-22(17(23)12(4)26-19)16(15)13-6-5-7-14(20)8-13/h5-8,10,12,16H,9H2,1-4H3/t12-,16+/m1/s1
InChIKeyWLFVTIYHEWWPPR-WBMJQRKESA-N
XLogP4.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

prop-2-enyl (2S,5R)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053463
2-methylpropyl 5-(4-ethylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310427
2-methylpropyl (2R,5R)-2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7979998
2-methylpropyl 5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310424
2-methylpropyl (2S,5R)-5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053332
propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056500
propan-2-yl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3308318
prop-2-enyl (2R,5R)-5-(3-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053460
ethyl (5R)-5-(3-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1224705
2-methylpropyl 2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3254640
ethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5047144
ethyl (2R,5R)-2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6975557

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2053326) is 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Br)c2)N2C(=O)[C@@H](C)SC2=N1.
What is the InChIKey of 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WLFVTIYHEWWPPR-WBMJQRKESA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-10(2)9-25-18(24)15-11(3)21-19-22(17(23)12(4)26-19)16(15)13-6-5-7-14(20)8-13/h5-8,10,12,16H,9H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 437.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2053326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).