4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one

C18H28N4O2 — CID 137336268

IUPAC4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCN(C(=O)CC3CCCC3)CC2)cc(=O)[nH]1
InChIInChI=1S/C18H28N4O2/c1-14-19-16(12-17(23)20-14)13-21-7-4-8-22(10-9-21)18(24)11-15-5-2-3-6-15/h12,15H,2-11,13H2,1H3,(H,19,20,23)
InChIKeyQTSACXWSQMITOG-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.69
Rot. Bonds4

About 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one

4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137336268) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137336268
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCN(C(=O)CC3CCCC3)CC2)cc(=O)[nH]1
InChIInChI=1S/C18H28N4O2/c1-14-19-16(12-17(23)20-14)13-21-7-4-8-22(10-9-21)18(24)11-15-5-2-3-6-15/h12,15H,2-11,13H2,1H3,(H,19,20,23)
InChIKeyQTSACXWSQMITOG-UHFFFAOYSA-N
XLogP1.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one (CID 137336268) is 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2CCCN(C(=O)CC3CCCC3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QTSACXWSQMITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-19-16(12-17(23)20-14)13-21-7-4-8-22(10-9-21)18(24)11-15-5-2-3-6-15/h12,15H,2-11,13H2,1H3,(H,19,20,23).
What are the key properties of 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 332.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137336268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).