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

C11H16BrN5O — CID 114072849

IUPAC4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCNc1ncnc(N2CCCN(C)C(=O)C2)c1Br
InChIInChI=1S/C11H16BrN5O/c1-13-10-9(12)11(15-7-14-10)17-5-3-4-16(2)8(18)6-17/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyVDKPIYNEPNVJOU-UHFFFAOYSA-N
MW314.19 g/mol
LogP0.95
Rot. Bonds2

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

4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 114072849) has the molecular formula C11H16BrN5O and a molecular weight of 314.19 g/mol. Its IUPAC name is 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID114072849
Molecular FormulaC11H16BrN5O
Molecular Weight314.19 g/mol
Exact Mass313.05
IUPAC Name4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCNc1ncnc(N2CCCN(C)C(=O)C2)c1Br
InChIInChI=1S/C11H16BrN5O/c1-13-10-9(12)11(15-7-14-10)17-5-3-4-16(2)8(18)6-17/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyVDKPIYNEPNVJOU-UHFFFAOYSA-N
XLogP0.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887875
4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891462
4-[6-(ethylamino)-5-propylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887860
4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 100652961
4-(5-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102888328
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
5-bromo-6-(3-methoxy-3-methylpiperidin-1-yl)-N-methylpyrimidin-4-amine
CID 114072876
1-[5-bromo-6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 114071833
5-amino-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 103469314
4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
CID 114072480
4-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80844651
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80845205

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (CID 114072849) is 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is CNc1ncnc(N2CCCN(C)C(=O)C2)c1Br.
What is the InChIKey of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is VDKPIYNEPNVJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O/c1-13-10-9(12)11(15-7-14-10)17-5-3-4-16(2)8(18)6-17/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 314.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 114072849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).