4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol

C13H20N4O — CID 141271955

IUPAC4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol
SMILESNC1CN(C2CCC(O)(c3cncnc3)CC2)C1
InChIInChI=1S/C13H20N4O/c14-11-7-17(8-11)12-1-3-13(18,4-2-12)10-5-15-9-16-6-10/h5-6,9,11-12,18H,1-4,7-8,14H2
InChIKeyXSKVTBBWMBNVTL-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.25
Rot. Bonds2

About 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol

4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol (PubChem CID 141271955) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol.

Molecular Properties

Compound Name4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol
PubChem CID141271955
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol
SMILESNC1CN(C2CCC(O)(c3cncnc3)CC2)C1
InChIInChI=1S/C13H20N4O/c14-11-7-17(8-11)12-1-3-13(18,4-2-12)10-5-15-9-16-6-10/h5-6,9,11-12,18H,1-4,7-8,14H2
InChIKeyXSKVTBBWMBNVTL-UHFFFAOYSA-N
XLogP0.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol?
The IUPAC name of 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol (CID 141271955) is 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol.
What is the SMILES notation for 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol?
The canonical SMILES for 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol is NC1CN(C2CCC(O)(c3cncnc3)CC2)C1.
What is the InChIKey of 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol?
The InChIKey is XSKVTBBWMBNVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c14-11-7-17(8-11)12-1-3-13(18,4-2-12)10-5-15-9-16-6-10/h5-6,9,11-12,18H,1-4,7-8,14H2.
What are the key properties of 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol?
4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol has a molecular weight of 248.33 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoazetidin-1-yl)-1-pyrimidin-5-ylcyclohexan-1-ol is sourced from PubChem (CID 141271955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).