(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one

C13H20N4O — CID 146139687

IUPAC(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1Cc1ncc(C)cn1
InChIInChI=1S/C13H20N4O/c1-3-11-13(18)14-5-4-6-17(11)9-12-15-7-10(2)8-16-12/h7-8,11H,3-6,9H2,1-2H3,(H,14,18)/t11-/m0/s1
InChIKeyHFMBAAYDKHNJSY-NSHDSACASA-N
MW248.33 g/mol
LogP0.89
Rot. Bonds3

About (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one

(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one (PubChem CID 146139687) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
PubChem CID146139687
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1Cc1ncc(C)cn1
InChIInChI=1S/C13H20N4O/c1-3-11-13(18)14-5-4-6-17(11)9-12-15-7-10(2)8-16-12/h7-8,11H,3-6,9H2,1-2H3,(H,14,18)/t11-/m0/s1
InChIKeyHFMBAAYDKHNJSY-NSHDSACASA-N
XLogP0.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 139017835
(3S)-3-ethyl-4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-diazepan-2-one
CID 136585921
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466
(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one
CID 146139686
(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one
CID 136585931
(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
CID 136588209
(3R)-3-ethyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperazin-2-one
CID 99929898
4-[[2-(aminomethyl)-3-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63602695
(3S)-4-[(6-chloropyridazin-3-yl)methyl]-3-ethylpiperazin-2-one
CID 129395126
4-[(1-methylimidazol-4-yl)methyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 138032845
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
4-[(E)-3-chloroprop-2-enyl]-3-ethylpiperazin-2-one
CID 131234767

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one (CID 146139687) is (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1Cc1ncc(C)cn1.
What is the InChIKey of (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is HFMBAAYDKHNJSY-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-11-13(18)14-5-4-6-17(11)9-12-15-7-10(2)8-16-12/h7-8,11H,3-6,9H2,1-2H3,(H,14,18)/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 146139687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).