2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone

C16H23N3O2 — CID 175655827

IUPAC2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone
SMILESCc1nccc(C2CN(C(=O)CC3(O)CCCCC3)C2)n1
InChIInChI=1S/C16H23N3O2/c1-12-17-8-5-14(18-12)13-10-19(11-13)15(20)9-16(21)6-3-2-4-7-16/h5,8,13,21H,2-4,6-7,9-11H2,1H3
InChIKeyVIYUJBZEZWSVFG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.80
Rot. Bonds3

About 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone (PubChem CID 175655827) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone
PubChem CID175655827
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone
SMILESCc1nccc(C2CN(C(=O)CC3(O)CCCCC3)C2)n1
InChIInChI=1S/C16H23N3O2/c1-12-17-8-5-14(18-12)13-10-19(11-13)15(20)9-16(21)6-3-2-4-7-16/h5,8,13,21H,2-4,6-7,9-11H2,1H3
InChIKeyVIYUJBZEZWSVFG-UHFFFAOYSA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone (CID 175655827) is 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone is Cc1nccc(C2CN(C(=O)CC3(O)CCCCC3)C2)n1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone?
The InChIKey is VIYUJBZEZWSVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-17-8-5-14(18-12)13-10-19(11-13)15(20)9-16(21)6-3-2-4-7-16/h5,8,13,21H,2-4,6-7,9-11H2,1H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone has a molecular weight of 289.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 175655827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).