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

C12H14BrN3OS — CID 75356564

IUPAC5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
SMILESCC(C)(C)c1csc(Cn2cncc(Br)c2=O)n1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,3)9-6-18-10(15-9)5-16-7-14-4-8(13)11(16)17/h4,6-7H,5H2,1-3H3
InChIKeyKDFFSKIOTCHJCE-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.81
Rot. Bonds2

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

5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one (PubChem CID 75356564) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
PubChem CID75356564
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one
SMILESCC(C)(C)c1csc(Cn2cncc(Br)c2=O)n1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,3)9-6-18-10(15-9)5-16-7-14-4-8(13)11(16)17/h4,6-7H,5H2,1-3H3
InChIKeyKDFFSKIOTCHJCE-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one (CID 75356564) is 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one is CC(C)(C)c1csc(Cn2cncc(Br)c2=O)n1.
What is the InChIKey of 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
The InChIKey is KDFFSKIOTCHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-12(2,3)9-6-18-10(15-9)5-16-7-14-4-8(13)11(16)17/h4,6-7H,5H2,1-3H3.
What are the key properties of 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one?
5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one has a molecular weight of 328.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 75356564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).