7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H14BrN3OS — CID 42888721

IUPAC7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(NCc2cc(=O)n3c(C)csc3n2)cc1Br
InChIInChI=1S/C15H14BrN3OS/c1-9-3-4-11(5-13(9)16)17-7-12-6-14(20)19-10(2)8-21-15(19)18-12/h3-6,8,17H,7H2,1-2H3
InChIKeyPOACHIKJBYMJBT-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.75
Rot. Bonds3

About 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42888721) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42888721
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(NCc2cc(=O)n3c(C)csc3n2)cc1Br
InChIInChI=1S/C15H14BrN3OS/c1-9-3-4-11(5-13(9)16)17-7-12-6-14(20)19-10(2)8-21-15(19)18-12/h3-6,8,17H,7H2,1-2H3
InChIKeyPOACHIKJBYMJBT-UHFFFAOYSA-N
XLogP3.75
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42888721) is 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(NCc2cc(=O)n3c(C)csc3n2)cc1Br.
What is the InChIKey of 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is POACHIKJBYMJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-9-3-4-11(5-13(9)16)17-7-12-6-14(20)19-10(2)8-21-15(19)18-12/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 364.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42888721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).