5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one

C8H9BrN6O — CID 136974331

IUPAC5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCn1cnnc1CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H9BrN6O/c1-15-4-13-14-5(15)2-10-7-6(9)8(16)12-3-11-7/h3-4H,2H2,1H3,(H2,10,11,12,16)
InChIKeyRKWDIHUNUTUJSM-UHFFFAOYSA-N
MW285.11 g/mol
LogP0.27
Rot. Bonds3

About 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136974331) has the molecular formula C8H9BrN6O and a molecular weight of 285.11 g/mol. Its IUPAC name is 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136974331
Molecular FormulaC8H9BrN6O
Molecular Weight285.11 g/mol
Exact Mass284.00
IUPAC Name5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCn1cnnc1CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H9BrN6O/c1-15-4-13-14-5(15)2-10-7-6(9)8(16)12-3-11-7/h3-4H,2H2,1H3,(H2,10,11,12,16)
InChIKeyRKWDIHUNUTUJSM-UHFFFAOYSA-N
XLogP0.27
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975262
4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136989444
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730495
5-bromo-4-[2-[ethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136956563
5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136976397
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
5-bromo-4-(2-pyrrolidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 136956545
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 137015442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136974331) is 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one is Cn1cnnc1CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is RKWDIHUNUTUJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O/c1-15-4-13-14-5(15)2-10-7-6(9)8(16)12-3-11-7/h3-4H,2H2,1H3,(H2,10,11,12,16).
What are the key properties of 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 285.11 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).