(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one

C21H28N4O — CID 95524879

IUPAC(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCCc1cnc(C)nc1N1CCC(=O)N(Cc2ccccc2)[C@H](CC)C1
InChIInChI=1S/C21H28N4O/c1-4-18-13-22-16(3)23-21(18)24-12-11-20(26)25(19(5-2)15-24)14-17-9-7-6-8-10-17/h6-10,13,19H,4-5,11-12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyVQTILBJJXIHOOJ-LJQANCHMSA-N
MW352.48 g/mol
LogP3.36
Rot. Bonds5

About (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 95524879) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID95524879
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCCc1cnc(C)nc1N1CCC(=O)N(Cc2ccccc2)[C@H](CC)C1
InChIInChI=1S/C21H28N4O/c1-4-18-13-22-16(3)23-21(18)24-12-11-20(26)25(19(5-2)15-24)14-17-9-7-6-8-10-17/h6-10,13,19H,4-5,11-12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyVQTILBJJXIHOOJ-LJQANCHMSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871154
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
CID 95543260
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
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
(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-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95550892
4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one (CID 95524879) is (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one is CCc1cnc(C)nc1N1CCC(=O)N(Cc2ccccc2)[C@H](CC)C1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is VQTILBJJXIHOOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-18-13-22-16(3)23-21(18)24-12-11-20(26)25(19(5-2)15-24)14-17-9-7-6-8-10-17/h6-10,13,19H,4-5,11-12,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 352.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 95524879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).