4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C22H26N4O2 — CID 58603652

IUPAC4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@@H](CO)NCc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C22H26N4O2/c1-16(15-27)25-14-18-3-2-4-19(13-18)21-10-12-24-22(26-21)23-11-9-17-5-7-20(28)8-6-17/h2-8,10,12-13,16,25,27-28H,9,11,14-15H2,1H3,(H,23,24,26)/t16-/m0/s1
InChIKeyCRJNUWHSXQAMND-INIZCTEOSA-N
MW378.48 g/mol
LogP2.97
Rot. Bonds9

About 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603652) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603652
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@@H](CO)NCc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C22H26N4O2/c1-16(15-27)25-14-18-3-2-4-19(13-18)21-10-12-24-22(26-21)23-11-9-17-5-7-20(28)8-6-17/h2-8,10,12-13,16,25,27-28H,9,11,14-15H2,1H3,(H,23,24,26)/t16-/m0/s1
InChIKeyCRJNUWHSXQAMND-INIZCTEOSA-N
XLogP2.97
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603652) is 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is C[C@@H](CO)NCc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is CRJNUWHSXQAMND-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(15-27)25-14-18-3-2-4-19(13-18)21-10-12-24-22(26-21)23-11-9-17-5-7-20(28)8-6-17/h2-8,10,12-13,16,25,27-28H,9,11,14-15H2,1H3,(H,23,24,26)/t16-/m0/s1.
What are the key properties of 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 378.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).