4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride

C23H24ClN5O2 — CID 135414467

IUPAC4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride
SMILESCc1ccc(Oc2cccc(O)c2-c2nc(N)c(C#N)c(C3CCCNC3)n2)cc1.Cl
InChIInChI=1S/C23H23N5O2.ClH/c1-14-7-9-16(10-8-14)30-19-6-2-5-18(29)20(19)23-27-21(15-4-3-11-26-13-15)17(12-24)22(25)28-23;/h2,5-10,15,26,29H,3-4,11,13H2,1H3,(H2,25,27,28);1H
InChIKeyLTHSIHSJEHVUKX-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.29
Rot. Bonds4

About 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride

4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride (PubChem CID 135414467) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride
PubChem CID135414467
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride
SMILESCc1ccc(Oc2cccc(O)c2-c2nc(N)c(C#N)c(C3CCCNC3)n2)cc1.Cl
InChIInChI=1S/C23H23N5O2.ClH/c1-14-7-9-16(10-8-14)30-19-6-2-5-18(29)20(19)23-27-21(15-4-3-11-26-13-15)17(12-24)22(25)28-23;/h2,5-10,15,26,29H,3-4,11,13H2,1H3,(H2,25,27,28);1H
InChIKeyLTHSIHSJEHVUKX-UHFFFAOYSA-N
XLogP4.29
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 135399698
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 143039304
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 135487496
2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 169430295
2-amino-6-(2-hydroxyphenyl)-4-piperidin-3-ylpyridine-3-carbonitrile;hydrochloride
CID 135550626
2-amino-5-fluoro-6-(2-hydroxyphenyl)-4-piperidin-3-ylpyridine-3-carbonitrile
CID 135550601
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-ethoxyphenol;dihydrochloride
CID 135618266
4-amino-6-[3-(dimethylamino)cyclohexyl]-2-(2-hydroxy-5-methylphenyl)pyrimidine-5-carbonitrile
CID 143039366
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol;hydrochloride
CID 142686934
2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 160960323
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-butoxyphenol
CID 142686901
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol
CID 135481185

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride (CID 135414467) is 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride is Cc1ccc(Oc2cccc(O)c2-c2nc(N)c(C#N)c(C3CCCNC3)n2)cc1.Cl.
What is the InChIKey of 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is LTHSIHSJEHVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.ClH/c1-14-7-9-16(10-8-14)30-19-6-2-5-18(29)20(19)23-27-21(15-4-3-11-26-13-15)17(12-24)22(25)28-23;/h2,5-10,15,26,29H,3-4,11,13H2,1H3,(H2,25,27,28);1H.
What are the key properties of 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride?
4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 437.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-hydroxy-6-(4-methylphenoxy)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 135414467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).