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

C12H18N4O — CID 91520739

IUPAC1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nccc(C)n2)CC1
InChIInChI=1S/C12H18N4O/c1-10-4-5-13-12(14-10)16-7-3-6-15(8-9-16)11(2)17/h4-5H,3,6-9H2,1-2H3
InChIKeyGSEJOCXGQZIGMN-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.84
Rot. Bonds1

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

1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 91520739) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID91520739
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nccc(C)n2)CC1
InChIInChI=1S/C12H18N4O/c1-10-4-5-13-12(14-10)16-7-3-6-15(8-9-16)11(2)17/h4-5H,3,6-9H2,1-2H3
InChIKeyGSEJOCXGQZIGMN-UHFFFAOYSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-cyclopentyl-N-methyl-N-(4-pyrimidinylmethyl)succinamide
CID 28363197
1-[2-(4-Methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 73439401
2-(Dimethylamino)-1-[2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 73440182
3-Ethyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one
CID 75379310
1-[[2-(Dimethylamino)pyrimidin-4-yl]methyl]-3-propan-2-ylurea
CID 75444256
1-Tert-butyl-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea
CID 75444258
1-[[2-(Dimethylamino)pyrimidin-4-yl]methyl]-3-ethylurea
CID 75444259
1-[2-(4-Methylpyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 110256003
1-[6-(Hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266718
1-[6-(Methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266719
2-(Methylamino)-1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110269942
N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 118740010

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone (CID 91520739) is 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nccc(C)n2)CC1.
What is the InChIKey of 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GSEJOCXGQZIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-10-4-5-13-12(14-10)16-7-3-6-15(8-9-16)11(2)17/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91520739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).