4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one

C11H16N4O2 — CID 136957659

IUPAC4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC(=O)N1CCCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O2/c1-9(16)14-3-2-4-15(6-5-14)10-7-11(17)13-8-12-10/h7-8H,2-6H2,1H3,(H,12,13,17)
InChIKeyYFMABHXMBVYZBN-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.17
Rot. Bonds1

About 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one

4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136957659) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136957659
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC(=O)N1CCCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O2/c1-9(16)14-3-2-4-15(6-5-14)10-7-11(17)13-8-12-10/h7-8H,2-6H2,1H3,(H,12,13,17)
InChIKeyYFMABHXMBVYZBN-UHFFFAOYSA-N
XLogP-0.17
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136957659) is 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is CC(=O)N1CCCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is YFMABHXMBVYZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-9(16)14-3-2-4-15(6-5-14)10-7-11(17)13-8-12-10/h7-8H,2-6H2,1H3,(H,12,13,17).
What are the key properties of 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 236.27 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).