4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one

C20H26N4O — CID 56863961

IUPAC4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(c2nc(C)cc(C)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O/c1-4-18-14-23(20-21-15(2)12-16(3)22-20)11-10-19(25)24(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3
InChIKeyFSVZFPOYBVJOAM-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.11
Rot. Bonds4

About 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one

4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 56863961) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
PubChem CID56863961
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(c2nc(C)cc(C)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O/c1-4-18-14-23(20-21-15(2)12-16(3)22-20)11-10-19(25)24(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3
InChIKeyFSVZFPOYBVJOAM-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
CID 95543260
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 95524879
(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one
CID 95562945
6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 95549187
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95550892
4-benzyl-3-ethyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 56878361
6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 56880544
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one (CID 56863961) is 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one is CCC1CN(c2nc(C)cc(C)n2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is FSVZFPOYBVJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-4-18-14-23(20-21-15(2)12-16(3)22-20)11-10-19(25)24(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3.
What are the key properties of 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one?
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 338.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 56863961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).