[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C16H26N6O — CID 133399563

IUPAC[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(NCC2CN3CCN2CC3)ncn1
InChIInChI=1S/C16H26N6O/c23-11-13-2-1-3-22(13)16-8-15(18-12-19-16)17-9-14-10-20-4-6-21(14)7-5-20/h8,12-14,23H,1-7,9-11H2,(H,17,18,19)
InChIKeyFSPJRYVSBSEIFY-UHFFFAOYSA-N
MW318.42 g/mol
LogP-0.15
Rot. Bonds5

About [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 133399563) has the molecular formula C16H26N6O and a molecular weight of 318.42 g/mol. Its IUPAC name is [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID133399563
Molecular FormulaC16H26N6O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Name[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(NCC2CN3CCN2CC3)ncn1
InChIInChI=1S/C16H26N6O/c23-11-13-2-1-3-22(13)16-8-15(18-12-19-16)17-9-14-10-20-4-6-21(14)7-5-20/h8,12-14,23H,1-7,9-11H2,(H,17,18,19)
InChIKeyFSPJRYVSBSEIFY-UHFFFAOYSA-N
XLogP-0.15
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[(2R)-1-[6-[[(2S)-1,4-dioxan-2-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 129490525
[1-[6-[(1-benzylpiperidin-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299300
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 95763811
[(2R)-1-[6-[[(1S,2R)-2-methylcyclopropyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764095
[1-[6-[(1-piperidin-1-ylcyclohexyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133382245
[1-[6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133297555
[(2S)-1-[6-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763977
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763864
[(2R)-1-[6-[(5-ethylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763960

Frequently Asked Questions

What is the IUPAC name of [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 133399563) is [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1cc(NCC2CN3CCN2CC3)ncn1.
What is the InChIKey of [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FSPJRYVSBSEIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c23-11-13-2-1-3-22(13)16-8-15(18-12-19-16)17-9-14-10-20-4-6-21(14)7-5-20/h8,12-14,23H,1-7,9-11H2,(H,17,18,19).
What are the key properties of [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 318.42 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133399563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).