(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone

C16H24N4O3 — CID 133115613

IUPAC(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1ncc(C(=O)N2CCCN([C@@H]3COC[C@H]3O)CC2)cn1
InChIInChI=1S/C16H24N4O3/c1-2-15-17-8-12(9-18-15)16(22)20-5-3-4-19(6-7-20)13-10-23-11-14(13)21/h8-9,13-14,21H,2-7,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyTYOBMWDZVOUPID-ZIAGYGMSSA-N
MW320.39 g/mol
LogP-0.05
Rot. Bonds3

About (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone

(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 133115613) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID133115613
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1ncc(C(=O)N2CCCN([C@@H]3COC[C@H]3O)CC2)cn1
InChIInChI=1S/C16H24N4O3/c1-2-15-17-8-12(9-18-15)16(22)20-5-3-4-19(6-7-20)13-10-23-11-14(13)21/h8-9,13-14,21H,2-7,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyTYOBMWDZVOUPID-ZIAGYGMSSA-N
XLogP-0.05
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91837938
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 118781914
(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
CID 100766056
[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 133123045
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70779315
N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
CID 133114043
(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 118763812
(2-ethylpyrimidin-5-yl)-[3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 74234380
2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone
CID 146102184
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 72930329
(2-ethylpyrimidin-5-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 72885363
(2-ethylpyrimidin-5-yl)-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 72869094

Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone (CID 133115613) is (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone is CCc1ncc(C(=O)N2CCCN([C@@H]3COC[C@H]3O)CC2)cn1.
What is the InChIKey of (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is TYOBMWDZVOUPID-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-2-15-17-8-12(9-18-15)16(22)20-5-3-4-19(6-7-20)13-10-23-11-14(13)21/h8-9,13-14,21H,2-7,10-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone?
(2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 320.39 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrimidin-5-yl)-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133115613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).