1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C15H23BrN4O2 — CID 171334016

IUPAC1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1nc(N2CCCN(C(=O)C(C)(C)C)CC2)ncc1Br
InChIInChI=1S/C15H23BrN4O2/c1-15(2,3)13(21)19-6-5-7-20(9-8-19)14-17-10-11(16)12(18-14)22-4/h10H,5-9H2,1-4H3
InChIKeyIIZGMKFTBXLMPY-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.33
Rot. Bonds2

About 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 171334016) has the molecular formula C15H23BrN4O2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID171334016
Molecular FormulaC15H23BrN4O2
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Name1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1nc(N2CCCN(C(=O)C(C)(C)C)CC2)ncc1Br
InChIInChI=1S/C15H23BrN4O2/c1-15(2,3)13(21)19-6-5-7-20(9-8-19)14-17-10-11(16)12(18-14)22-4/h10H,5-9H2,1-4H3
InChIKeyIIZGMKFTBXLMPY-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 113253598
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 103745953
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 109459580
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
2,2-dimethyl-1-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 171335437
1-(5-bromo-4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 171690356

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 171334016) is 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is COc1nc(N2CCCN(C(=O)C(C)(C)C)CC2)ncc1Br.
What is the InChIKey of 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IIZGMKFTBXLMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O2/c1-15(2,3)13(21)19-6-5-7-20(9-8-19)14-17-10-11(16)12(18-14)22-4/h10H,5-9H2,1-4H3.
What are the key properties of 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 371.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171334016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).