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

C14H22N4O2 — CID 110266719

IUPAC1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC1CN(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
InChIKeyUXCGQZYXAPAKBG-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.72
Rot. Bonds3

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

1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110266719) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID110266719
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC1CN(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
InChIKeyUXCGQZYXAPAKBG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 110266719) is 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is COCC1CN(C(C)=O)CCN(c2cc(C)ncn2)C1.
What is the InChIKey of 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UXCGQZYXAPAKBG-UHFFFAOYSA-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.
What are the key properties of 1-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[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-[6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110266719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).