3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one

C8H8BrN5OS — CID 80608743

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nnc(N)s2)c(=O)c1Br
InChIInChI=1S/C8H8BrN5OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3,(H2,10,13)
InChIKeyLQNWMXDPIPWQNJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP0.80
Rot. Bonds2

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one

3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 80608743) has the molecular formula C8H8BrN5OS and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID80608743
Molecular FormulaC8H8BrN5OS
Molecular Weight302.16 g/mol
Exact Mass300.96
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nnc(N)s2)c(=O)c1Br
InChIInChI=1S/C8H8BrN5OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3,(H2,10,13)
InChIKeyLQNWMXDPIPWQNJ-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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Related Compounds

3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
CID 80607827
5-Iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 80608027
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one
CID 80608296
5-Bromo-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608384
5-Bromo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608469
5-Bromo-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608470
6-Methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608546
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromopyrimidin-4-one
CID 80608563
5-Bromo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608564
5-Bromo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608657
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
CID 80608725

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one (CID 80608743) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2nnc(N)s2)c(=O)c1Br.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is LQNWMXDPIPWQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5OS/c1-4-6(9)7(15)14(3-11-4)2-5-12-13-8(10)16-5/h3H,2H2,1H3,(H2,10,13).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-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-amino-1,3,4-thiadiazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 80608743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).