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

C12H14BrN3OS — CID 66309865

IUPAC5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1csc(C(C)C)n1
InChIInChI=1S/C12H14BrN3OS/c1-7(2)11-15-9(6-18-11)5-16-8(3)14-4-10(13)12(16)17/h4,6-7H,5H2,1-3H3
InChIKeyVGYFESPNQKWLKY-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.94
Rot. Bonds3

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

5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 66309865) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID66309865
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1csc(C(C)C)n1
InChIInChI=1S/C12H14BrN3OS/c1-7(2)11-15-9(6-18-11)5-16-8(3)14-4-10(13)12(16)17/h4,6-7H,5H2,1-3H3
InChIKeyVGYFESPNQKWLKY-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one (CID 66309865) is 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1Cc1csc(C(C)C)n1.
What is the InChIKey of 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is VGYFESPNQKWLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-7(2)11-15-9(6-18-11)5-16-8(3)14-4-10(13)12(16)17/h4,6-7H,5H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 328.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66309865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).