1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C14H22N4O2 — CID 95836650

IUPAC1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOC[C@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1
InChIInChI=1S/C14H22N4O2/c1-11-6-14(16-10-15-11)18-5-4-17(12(2)19)7-13(8-18)9-20-3/h6,10,13H,4-5,7-9H2,1-3H3/t13-/m0/s1
InChIKeyUXCGQZYXAPAKBG-ZDUSSCGKSA-N
MW278.36 g/mol
LogP0.72
Rot. Bonds3

About 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 95836650) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID95836650
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOC[C@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1
InChIInChI=1S/C14H22N4O2/c1-11-6-14(16-10-15-11)18-5-4-17(12(2)19)7-13(8-18)9-20-3/h6,10,13H,4-5,7-9H2,1-3H3/t13-/m0/s1
InChIKeyUXCGQZYXAPAKBG-ZDUSSCGKSA-N
XLogP0.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-6-methyl-N-(2-methylpropyl)pyrimidin-4-amine
CID 84591548
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
1-[6-[[6-(Dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
CID 110267545
N,N-dimethyl-1-(6-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 118740006
4-[2-(Dimethylamino)-6-methyl-4-pyrimidinyl]-1,4-diazepan-2-one
CID 39776034
2-[2-methoxyethyl-(4-methylpyrimidin-2-yl)amino]-N,N-dimethylacetamide
CID 71925055
N,N-bis(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 78843335
2,2-Dimethyl-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 91631570
1-(2-Methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one
CID 100670832
N-[(3S)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 164639400
2-Methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one
CID 22975159

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 95836650) is 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is COC[C@H]1CN(C(C)=O)CCN(c2cc(C)ncn2)C1.
What is the InChIKey of 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UXCGQZYXAPAKBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-11-6-14(16-10-15-11)18-5-4-17(12(2)19)7-13(8-18)9-20-3/h6,10,13H,4-5,7-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 278.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95836650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).