(1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol

C18H23ClN4O — CID 124743423

IUPAC(1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol
SMILESO[C@@H](CN1CCC(CNc2ncc(Cl)cn2)CC1)c1ccccc1
InChIInChI=1S/C18H23ClN4O/c19-16-11-21-18(22-12-16)20-10-14-6-8-23(9-7-14)13-17(24)15-4-2-1-3-5-15/h1-5,11-12,14,17,24H,6-10,13H2,(H,20,21,22)/t17-/m0/s1
InChIKeyYUBXGURCMNWPAM-KRWDZBQOSA-N
MW346.86 g/mol
LogP2.99
Rot. Bonds6

About (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol

(1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol (PubChem CID 124743423) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol
PubChem CID124743423
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name(1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol
SMILESO[C@@H](CN1CCC(CNc2ncc(Cl)cn2)CC1)c1ccccc1
InChIInChI=1S/C18H23ClN4O/c19-16-11-21-18(22-12-16)20-10-14-6-8-23(9-7-14)13-17(24)15-4-2-1-3-5-15/h1-5,11-12,14,17,24H,6-10,13H2,(H,20,21,22)/t17-/m0/s1
InChIKeyYUBXGURCMNWPAM-KRWDZBQOSA-N
XLogP2.99
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bmy-14802
CID 108046
Fenyripol Hydrochloride
CID 17118
1-(4-Fluoro-phenyl)-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butan-1-ol
CID 10426775
(R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butan-1-ol
CID 6604868
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
CID 24824534
2-[[2-[3-(2-Morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530119
Fenyripol
CID 17119
1-(4-Fluoro-phenyl)-3-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-propan-1-ol
CID 10404634
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-ol
CID 10709212
4-[4-(5-Chloro-pyrimidin-2-yl)-piperazin-1-yl]-1-(4-fluoro-phenyl)-butan-1-ol
CID 11726318
2-[[2-[3-(4-Methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
[1-(6-Amino-5-ethenylpyrimidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanol
CID 89446830

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
The IUPAC name of (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol (CID 124743423) is (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
The canonical SMILES for (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol is O[C@@H](CN1CCC(CNc2ncc(Cl)cn2)CC1)c1ccccc1.
What is the InChIKey of (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
The InChIKey is YUBXGURCMNWPAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23ClN4O/c19-16-11-21-18(22-12-16)20-10-14-6-8-23(9-7-14)13-17(24)15-4-2-1-3-5-15/h1-5,11-12,14,17,24H,6-10,13H2,(H,20,21,22)/t17-/m0/s1.
What are the key properties of (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
(1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol has a molecular weight of 346.86 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol is sourced from PubChem (CID 124743423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).