5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

C8H6BrN3OS — CID 66308703

IUPAC5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1cscn1
InChIInChI=1S/C8H6BrN3OS/c9-7-1-10-4-12(8(7)13)2-6-3-14-5-11-6/h1,3-5H,2H2
InChIKeyMVWATMPRCDADHU-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.51
Rot. Bonds2

About 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one

5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (PubChem CID 66308703) has the molecular formula C8H6BrN3OS and a molecular weight of 272.13 g/mol. Its IUPAC name is 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
PubChem CID66308703
Molecular FormulaC8H6BrN3OS
Molecular Weight272.13 g/mol
Exact Mass270.94
IUPAC Name5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1cscn1
InChIInChI=1S/C8H6BrN3OS/c9-7-1-10-4-12(8(7)13)2-6-3-14-5-11-6/h1,3-5H,2H2
InChIKeyMVWATMPRCDADHU-UHFFFAOYSA-N
XLogP1.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one (CID 66308703) is 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is O=c1c(Br)cncn1Cc1cscn1.
What is the InChIKey of 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
The InChIKey is MVWATMPRCDADHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3OS/c9-7-1-10-4-12(8(7)13)2-6-3-14-5-11-6/h1,3-5H,2H2.
What are the key properties of 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one?
5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one has a molecular weight of 272.13 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,3-thiazol-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66308703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).