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

C19H24N4O — CID 95543260

IUPAC(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(c2nccc(C)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H24N4O/c1-3-17-14-22(19-20-11-9-15(2)21-19)12-10-18(24)23(17)13-16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyQEIQBQYSDXDAMV-QGZVFWFLSA-N
MW324.43 g/mol
LogP2.80
Rot. Bonds4

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

(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one (PubChem CID 95543260) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
PubChem CID95543260
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(c2nccc(C)n2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H24N4O/c1-3-17-14-22(19-20-11-9-15(2)21-19)12-10-18(24)23(17)13-16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyQEIQBQYSDXDAMV-QGZVFWFLSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
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
4-benzyl-3-ethyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 56878361
(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
6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 56880544
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
1-(4-aminopyridine-2-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56863207

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one (CID 95543260) is (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one is CC[C@@H]1CN(c2nccc(C)n2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one?
The InChIKey is QEIQBQYSDXDAMV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N4O/c1-3-17-14-22(19-20-11-9-15(2)21-19)12-10-18(24)23(17)13-16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one has a molecular weight of 324.43 g/mol, XLogP of 2.80, 4 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-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 95543260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).