(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

C21H26N4O2 — CID 95551067

IUPAC(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
SMILESCCc1ncc(C(=O)N2CCC(=O)N(Cc3ccccc3)[C@H](CC)C2)cn1
InChIInChI=1S/C21H26N4O2/c1-3-18-15-24(21(27)17-12-22-19(4-2)23-13-17)11-10-20(26)25(18)14-16-8-6-5-7-9-16/h5-9,12-13,18H,3-4,10-11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyCXADLLHHIVSIGK-GOSISDBHSA-N
MW366.47 g/mol
LogP2.69
Rot. Bonds5

About (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 95551067) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
PubChem CID95551067
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
SMILESCCc1ncc(C(=O)N2CCC(=O)N(Cc3ccccc3)[C@H](CC)C2)cn1
InChIInChI=1S/C21H26N4O2/c1-3-18-15-24(21(27)17-12-22-19(4-2)23-13-17)11-10-20(26)25(18)14-16-8-6-5-7-9-16/h5-9,12-13,18H,3-4,10-11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyCXADLLHHIVSIGK-GOSISDBHSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95559831
4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 56878522
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56874277
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95558637
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one (CID 95551067) is (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one is CCc1ncc(C(=O)N2CCC(=O)N(Cc3ccccc3)[C@H](CC)C2)cn1.
What is the InChIKey of (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is CXADLLHHIVSIGK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-18-15-24(21(27)17-12-22-19(4-2)23-13-17)11-10-20(26)25(18)14-16-8-6-5-7-9-16/h5-9,12-13,18H,3-4,10-11,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one?
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 366.47 g/mol, XLogP of 2.69, 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-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95551067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).