5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one

C9H7BrClN3OS — CID 114583717

IUPAC5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
SMILESCc1csc(Cn2cnc(Cl)c(Br)c2=O)n1
InChIInChI=1S/C9H7BrClN3OS/c1-5-3-16-6(13-5)2-14-4-12-8(11)7(10)9(14)15/h3-4H,2H2,1H3
InChIKeyZBTINSNFIDGZAL-UHFFFAOYSA-N
MW320.60 g/mol
LogP2.47
Rot. Bonds2

About 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one

5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one (PubChem CID 114583717) has the molecular formula C9H7BrClN3OS and a molecular weight of 320.60 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
PubChem CID114583717
Molecular FormulaC9H7BrClN3OS
Molecular Weight320.60 g/mol
Exact Mass318.92
IUPAC Name5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
SMILESCc1csc(Cn2cnc(Cl)c(Br)c2=O)n1
InChIInChI=1S/C9H7BrClN3OS/c1-5-3-16-6(13-5)2-14-4-12-8(11)7(10)9(14)15/h3-4H,2H2,1H3
InChIKeyZBTINSNFIDGZAL-UHFFFAOYSA-N
XLogP2.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one (CID 114583717) is 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one is Cc1csc(Cn2cnc(Cl)c(Br)c2=O)n1.
What is the InChIKey of 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
The InChIKey is ZBTINSNFIDGZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3OS/c1-5-3-16-6(13-5)2-14-4-12-8(11)7(10)9(14)15/h3-4H,2H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one has a molecular weight of 320.60 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).