(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one

C20H26N4O2 — CID 95550892

IUPAC(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(c2cc(COC)ncn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O2/c1-3-18-13-23(19-11-17(14-26-2)21-15-22-19)10-9-20(25)24(18)12-16-7-5-4-6-8-16/h4-8,11,15,18H,3,9-10,12-14H2,1-2H3/t18-/m1/s1
InChIKeyWOGOQPVIHUTJKX-GOSISDBHSA-N
MW354.45 g/mol
LogP2.64
Rot. Bonds6

About (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 95550892) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID95550892
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCC[C@@H]1CN(c2cc(COC)ncn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H26N4O2/c1-3-18-13-23(19-11-17(14-26-2)21-15-22-19)10-9-20(25)24(18)12-16-7-5-4-6-8-16/h4-8,11,15,18H,3,9-10,12-14H2,1-2H3/t18-/m1/s1
InChIKeyWOGOQPVIHUTJKX-GOSISDBHSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one with MolForge

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Related Compounds

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
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 95549187
(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
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 95524879
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one (CID 95550892) is (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one is CC[C@@H]1CN(c2cc(COC)ncn2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is WOGOQPVIHUTJKX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-18-13-23(19-11-17(14-26-2)21-15-22-19)10-9-20(25)24(18)12-16-7-5-4-6-8-16/h4-8,11,15,18H,3,9-10,12-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 354.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 95550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).