1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride

C23H25ClN4O2 — CID 11517478

IUPAC1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Nc2nc(-c3ccccc3)cc(N3CCC(O)CC3)n2)cc1.Cl
InChIInChI=1S/C23H24N4O2.ClH/c1-16(28)17-7-9-19(10-8-17)24-23-25-21(18-5-3-2-4-6-18)15-22(26-23)27-13-11-20(29)12-14-27;/h2-10,15,20,29H,11-14H2,1H3,(H,24,25,26);1H
InChIKeyLWSKJJBHTFZLPI-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.47
Rot. Bonds5

About 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride

1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride (PubChem CID 11517478) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride
PubChem CID11517478
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Nc2nc(-c3ccccc3)cc(N3CCC(O)CC3)n2)cc1.Cl
InChIInChI=1S/C23H24N4O2.ClH/c1-16(28)17-7-9-19(10-8-17)24-23-25-21(18-5-3-2-4-6-18)15-22(26-23)27-13-11-20(29)12-14-27;/h2-10,15,20,29H,11-14H2,1H3,(H,24,25,26);1H
InChIKeyLWSKJJBHTFZLPI-UHFFFAOYSA-N
XLogP4.47
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-(3-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112938033
3-[[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]methyl]benzamide
CID 68649585
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112932746
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112934184
4-(3-methylpiperidin-1-yl)-N,6-diphenylpyrimidin-2-amine
CID 112938025
N-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936317
1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138
4-(4-methylpiperazin-1-yl)-6-phenyl-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112936303
sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate
CID 89021802
4-phenyl-N-(4-propan-2-yloxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934172
N-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936319
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936313

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride (CID 11517478) is 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(Nc2nc(-c3ccccc3)cc(N3CCC(O)CC3)n2)cc1.Cl.
What is the InChIKey of 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride?
The InChIKey is LWSKJJBHTFZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.ClH/c1-16(28)17-7-9-19(10-8-17)24-23-25-21(18-5-3-2-4-6-18)15-22(26-23)27-13-11-20(29)12-14-27;/h2-10,15,20,29H,11-14H2,1H3,(H,24,25,26);1H.
What are the key properties of 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride?
1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 11517478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).