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

C13H20N4O2 — CID 110266718

IUPAC1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)ncn2)CC(CO)C1
InChIInChI=1S/C13H20N4O2/c1-10-5-13(15-9-14-10)17-4-3-16(11(2)19)6-12(7-17)8-18/h5,9,12,18H,3-4,6-8H2,1-2H3
InChIKeyMONDMDYPMGDPQY-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.06
Rot. Bonds2

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

1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110266718) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID110266718
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)ncn2)CC(CO)C1
InChIInChI=1S/C13H20N4O2/c1-10-5-13(15-9-14-10)17-4-3-16(11(2)19)6-12(7-17)8-18/h5,9,12,18H,3-4,6-8H2,1-2H3
InChIKeyMONDMDYPMGDPQY-UHFFFAOYSA-N
XLogP0.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 110266718) is 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)ncn2)CC(CO)C1.
What is the InChIKey of 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MONDMDYPMGDPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-5-13(15-9-14-10)17-4-3-16(11(2)19)6-12(7-17)8-18/h5,9,12,18H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 264.33 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110266718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).