1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

C12H19N5O — CID 80821422

IUPAC1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCNc1nccc(N2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H19N5O/c1-10(18)16-6-3-7-17(9-8-16)11-4-5-14-12(13-2)15-11/h4-5H,3,6-9H2,1-2H3,(H,13,14,15)
InChIKeyRNXJPVAXOBKDIL-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.58
Rot. Bonds2

About 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 80821422) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID80821422
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCNc1nccc(N2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H19N5O/c1-10(18)16-6-3-7-17(9-8-16)11-4-5-14-12(13-2)15-11/h4-5H,3,6-9H2,1-2H3,(H,13,14,15)
InChIKeyRNXJPVAXOBKDIL-UHFFFAOYSA-N
XLogP0.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
1-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 66903028
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
1-[2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 80754186
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
N-methyl-4-piperazin-1-ylpyrimidin-2-amine
CID 80838050
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55002941
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 80900082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (CID 80821422) is 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is CNc1nccc(N2CCCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RNXJPVAXOBKDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-10(18)16-6-3-7-17(9-8-16)11-4-5-14-12(13-2)15-11/h4-5H,3,6-9H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 249.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80821422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).