3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one

C8H8BrN5OS — CID 66307780

IUPAC3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1nnsc1N
InChIInChI=1S/C8H8BrN5OS/c1-4-11-2-5(9)8(15)14(4)3-6-7(10)16-13-12-6/h2H,3,10H2,1H3
InChIKeyINOJRYACPDUVHV-UHFFFAOYSA-N
MW302.16 g/mol
LogP0.80
Rot. Bonds2

About 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one

3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one (PubChem CID 66307780) has the molecular formula C8H8BrN5OS and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one
PubChem CID66307780
Molecular FormulaC8H8BrN5OS
Molecular Weight302.16 g/mol
Exact Mass300.96
IUPAC Name3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1nnsc1N
InChIInChI=1S/C8H8BrN5OS/c1-4-11-2-5(9)8(15)14(4)3-6-7(10)16-13-12-6/h2H,3,10H2,1H3
InChIKeyINOJRYACPDUVHV-UHFFFAOYSA-N
XLogP0.80
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one (CID 66307780) is 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1Cc1nnsc1N.
What is the InChIKey of 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The InChIKey is INOJRYACPDUVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5OS/c1-4-11-2-5(9)8(15)14(4)3-6-7(10)16-13-12-6/h2H,3,10H2,1H3.
What are the key properties of 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one?
3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one has a molecular weight of 302.16 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminothiadiazol-4-yl)methyl]-5-bromo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66307780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).