3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

C12H18N4O2 — CID 54982349

IUPAC3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCCNCC2)cn1
InChIInChI=1S/C12H18N4O2/c1-10-7-11(17)16(9-14-10)8-12(18)15-5-2-3-13-4-6-15/h7,9,13H,2-6,8H2,1H3
InChIKeyVKPPTZBGFRGIPL-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.63
Rot. Bonds2

About 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (PubChem CID 54982349) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
PubChem CID54982349
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCCNCC2)cn1
InChIInChI=1S/C12H18N4O2/c1-10-7-11(17)16(9-14-10)8-12(18)15-5-2-3-13-4-6-15/h7,9,13H,2-6,8H2,1H3
InChIKeyVKPPTZBGFRGIPL-UHFFFAOYSA-N
XLogP-0.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one (CID 54982349) is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)N2CCCNCC2)cn1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
The InChIKey is VKPPTZBGFRGIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-10-7-11(17)16(9-14-10)8-12(18)15-5-2-3-13-4-6-15/h7,9,13H,2-6,8H2,1H3.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one?
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one has a molecular weight of 250.30 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 54982349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).