(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone

C19H29N5O2 — CID 58243453

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone
SMILESCCc1cnc(OC2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)nc1
InChIInChI=1S/C19H29N5O2/c1-2-15-11-20-18(21-12-15)26-17-13-24(14-17)19(25)23-8-4-7-22(9-10-23)16-5-3-6-16/h11-12,16-17H,2-10,13-14H2,1H3
InChIKeyLMXDDVWBJSMJTR-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.78
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone (PubChem CID 58243453) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone
PubChem CID58243453
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone
SMILESCCc1cnc(OC2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)nc1
InChIInChI=1S/C19H29N5O2/c1-2-15-11-20-18(21-12-15)26-17-13-24(14-17)19(25)23-8-4-7-22(9-10-23)16-5-3-6-16/h11-12,16-17H,2-10,13-14H2,1H3
InChIKeyLMXDDVWBJSMJTR-UHFFFAOYSA-N
XLogP1.78
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone (CID 58243453) is (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone is CCc1cnc(OC2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)nc1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone?
The InChIKey is LMXDDVWBJSMJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-2-15-11-20-18(21-12-15)26-17-13-24(14-17)19(25)23-8-4-7-22(9-10-23)16-5-3-6-16/h11-12,16-17H,2-10,13-14H2,1H3.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone is sourced from PubChem (CID 58243453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).