2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol

C14H23Cl2N5O — CID 169034952

IUPAC2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol
SMILESCN1CCC(Nc2nc(NCCO)nc(Cl)c2CCCl)CC1
InChIInChI=1S/C14H23Cl2N5O/c1-21-7-3-10(4-8-21)18-13-11(2-5-15)12(16)19-14(20-13)17-6-9-22/h10,22H,2-9H2,1H3,(H2,17,18,19,20)
InChIKeyXPHXODDMBBYSCM-UHFFFAOYSA-N
MW348.28 g/mol
LogP1.82
Rot. Bonds7

About 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol

2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol (PubChem CID 169034952) has the molecular formula C14H23Cl2N5O and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol
PubChem CID169034952
Molecular FormulaC14H23Cl2N5O
Molecular Weight348.28 g/mol
Exact Mass347.13
IUPAC Name2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol
SMILESCN1CCC(Nc2nc(NCCO)nc(Cl)c2CCCl)CC1
InChIInChI=1S/C14H23Cl2N5O/c1-21-7-3-10(4-8-21)18-13-11(2-5-15)12(16)19-14(20-13)17-6-9-22/h10,22H,2-9H2,1H3,(H2,17,18,19,20)
InChIKeyXPHXODDMBBYSCM-UHFFFAOYSA-N
XLogP1.82
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol (CID 169034952) is 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol is CN1CCC(Nc2nc(NCCO)nc(Cl)c2CCCl)CC1.
What is the InChIKey of 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol?
The InChIKey is XPHXODDMBBYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl2N5O/c1-21-7-3-10(4-8-21)18-13-11(2-5-15)12(16)19-14(20-13)17-6-9-22/h10,22H,2-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol?
2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol has a molecular weight of 348.28 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-5-(2-chloroethyl)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 169034952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).