2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol

C21H22N4O3 — CID 135433032

IUPAC2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol
SMILESNc1nc(-c2cc(-c3ccc(O)cc3)ccc2O)cc(N2CCC[C@H]2CO)n1
InChIInChI=1S/C21H22N4O3/c22-21-23-18(11-20(24-21)25-9-1-2-15(25)12-26)17-10-14(5-8-19(17)28)13-3-6-16(27)7-4-13/h3-8,10-11,15,26-28H,1-2,9,12H2,(H2,22,23,24)/t15-/m0/s1
InChIKeyIHTOMRRXBVEYGT-HNNXBMFYSA-N
MW378.43 g/mol
LogP2.77
Rot. Bonds4

About 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol

2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol (PubChem CID 135433032) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol.

Molecular Properties

Compound Name2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol
PubChem CID135433032
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol
SMILESNc1nc(-c2cc(-c3ccc(O)cc3)ccc2O)cc(N2CCC[C@H]2CO)n1
InChIInChI=1S/C21H22N4O3/c22-21-23-18(11-20(24-21)25-9-1-2-15(25)12-26)17-10-14(5-8-19(17)28)13-3-6-16(27)7-4-13/h3-8,10-11,15,26-28H,1-2,9,12H2,(H2,22,23,24)/t15-/m0/s1
InChIKeyIHTOMRRXBVEYGT-HNNXBMFYSA-N
XLogP2.77
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,6-diaminopyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794344
[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024
[(2R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 122491334
[1-(6-amino-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794639
[1-[2-amino-6-(ethylamino)pyrimidin-4-yl]azepan-2-yl]methanol
CID 116640645
3-[1-(2,6-diaminopyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 80827064
[1-(6-aminopyrazin-2-yl)pyrrolidin-2-yl]methanol
CID 79033972
[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 80794563
[1-(6-amino-2-cyclopropylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116640662
[1-(6-chloro-2-phenylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 115914691
[(2S)-1-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]pyrrolidin-2-yl]methanol
CID 71199867
[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80954082

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol?
The IUPAC name of 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol (CID 135433032) is 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol.
What is the SMILES notation for 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol?
The canonical SMILES for 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol is Nc1nc(-c2cc(-c3ccc(O)cc3)ccc2O)cc(N2CCC[C@H]2CO)n1.
What is the InChIKey of 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol?
The InChIKey is IHTOMRRXBVEYGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-21-23-18(11-20(24-21)25-9-1-2-15(25)12-26)17-10-14(5-8-19(17)28)13-3-6-16(27)7-4-13/h3-8,10-11,15,26-28H,1-2,9,12H2,(H2,22,23,24)/t15-/m0/s1.
What are the key properties of 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol?
2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol has a molecular weight of 378.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(4-hydroxyphenyl)phenol is sourced from PubChem (CID 135433032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).