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

C13H20N4O3 — CID 79367417

IUPAC3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)N1CCCNCC1
InChIInChI=1S/C13H20N4O3/c1-10-8-11(18)17(13(15-10)20-2)9-12(19)16-6-3-4-14-5-7-16/h8,14H,3-7,9H2,1-2H3
InChIKeyYHLMCNQLPIVHPO-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.62
Rot. Bonds3

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

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79367417) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79367417
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)N1CCCNCC1
InChIInChI=1S/C13H20N4O3/c1-10-8-11(18)17(13(15-10)20-2)9-12(19)16-6-3-4-14-5-7-16/h8,14H,3-7,9H2,1-2H3
InChIKeyYHLMCNQLPIVHPO-UHFFFAOYSA-N
XLogP-0.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79367417) is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CC(=O)N1CCCNCC1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is YHLMCNQLPIVHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-8-11(18)17(13(15-10)20-2)9-12(19)16-6-3-4-14-5-7-16/h8,14H,3-7,9H2,1-2H3.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 280.33 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79367417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).