1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol

C18H22Cl2N4O2 — CID 133308102

IUPAC1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESOCC1CCCN(c2cc(NCC(O)c3cc(Cl)cc(Cl)c3)ncn2)C1
InChIInChI=1S/C18H22Cl2N4O2/c19-14-4-13(5-15(20)6-14)16(26)8-21-17-7-18(23-11-22-17)24-3-1-2-12(9-24)10-25/h4-7,11-12,16,25-26H,1-3,8-10H2,(H,21,22,23)
InChIKeyIHDVSHVGOWRZDI-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.14
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol

1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 133308102) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID133308102
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESOCC1CCCN(c2cc(NCC(O)c3cc(Cl)cc(Cl)c3)ncn2)C1
InChIInChI=1S/C18H22Cl2N4O2/c19-14-4-13(5-15(20)6-14)16(26)8-21-17-7-18(23-11-22-17)24-3-1-2-12(9-24)10-25/h4-7,11-12,16,25-26H,1-3,8-10H2,(H,21,22,23)
InChIKeyIHDVSHVGOWRZDI-UHFFFAOYSA-N
XLogP3.14
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol with MolForge

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Related Compounds

2-[[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 133324098
[1-[6-[(4-bromophenyl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133292882
[1-[6-(3-methylsulfanylpropylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133304977
[1-[6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133299161
[1-[6-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133297322
[1-[6-[1-(2,3-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133307782
[1-[6-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133405989
3-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400187
[1-[6-[3-(3-bromophenyl)propylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133293839
1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 133411946
[1-[6-[1-(3-fluoro-4-methylphenyl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133350349
[1-[6-[2-(4-methylpyrazol-1-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133281793

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol (CID 133308102) is 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol is OCC1CCCN(c2cc(NCC(O)c3cc(Cl)cc(Cl)c3)ncn2)C1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is IHDVSHVGOWRZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c19-14-4-13(5-15(20)6-14)16(26)8-21-17-7-18(23-11-22-17)24-3-1-2-12(9-24)10-25/h4-7,11-12,16,25-26H,1-3,8-10H2,(H,21,22,23).
What are the key properties of 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 397.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 133308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).