4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol

C17H22N4O2 — CID 117080479

IUPAC4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol
SMILESOCC1CCCN1c1nccc(NCCc2ccc(O)cc2)n1
InChIInChI=1S/C17H22N4O2/c22-12-14-2-1-11-21(14)17-19-10-8-16(20-17)18-9-7-13-3-5-15(23)6-4-13/h3-6,8,10,14,22-23H,1-2,7,9,11-12H2,(H,18,19,20)
InChIKeyBCWKEBBSAQIWMO-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.80
Rot. Bonds6

About 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 117080479) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID117080479
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol
SMILESOCC1CCCN1c1nccc(NCCc2ccc(O)cc2)n1
InChIInChI=1S/C17H22N4O2/c22-12-14-2-1-11-21(14)17-19-10-8-16(20-17)18-9-7-13-3-5-15(23)6-4-13/h3-6,8,10,14,22-23H,1-2,7,9,11-12H2,(H,18,19,20)
InChIKeyBCWKEBBSAQIWMO-UHFFFAOYSA-N
XLogP1.80
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112896861
[1-[4-[2-(4-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 46215470
N-[2-(3-chlorophenyl)ethyl]-2-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112900935
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 167808639
[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 155975322
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 117091607
[1-(4-aminopyrimidin-2-yl)azepan-2-yl]methanol
CID 116797534
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117084725
N'-[2-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]ethane-1,2-diamine
CID 129497977
[1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 62770947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol (CID 117080479) is 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol is OCC1CCCN1c1nccc(NCCc2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is BCWKEBBSAQIWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-12-14-2-1-11-21(14)17-19-10-8-16(20-17)18-9-7-13-3-5-15(23)6-4-13/h3-6,8,10,14,22-23H,1-2,7,9,11-12H2,(H,18,19,20).
What are the key properties of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 314.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 117080479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).