2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride

C21H31Cl2N5O — CID 44531236

IUPAC2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride
SMILESCc1cc(N(CCO)CCCN2CCCCC2)nc(Nc2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C21H30ClN5O.ClH/c1-17-16-20(25-21(23-17)24-19-8-6-18(22)7-9-19)27(14-15-28)13-5-12-26-10-3-2-4-11-26;/h6-9,16,28H,2-5,10-15H2,1H3,(H,23,24,25);1H
InChIKeyVLORPXZYJXMBAH-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.28
Rot. Bonds9

About 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride

2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride (PubChem CID 44531236) has the molecular formula C21H31Cl2N5O and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride
PubChem CID44531236
Molecular FormulaC21H31Cl2N5O
Molecular Weight440.42 g/mol
Exact Mass439.19
IUPAC Name2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride
SMILESCc1cc(N(CCO)CCCN2CCCCC2)nc(Nc2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C21H30ClN5O.ClH/c1-17-16-20(25-21(23-17)24-19-8-6-18(22)7-9-19)27(14-15-28)13-5-12-26-10-3-2-4-11-26;/h6-9,16,28H,2-5,10-15H2,1H3,(H,23,24,25);1H
InChIKeyVLORPXZYJXMBAH-UHFFFAOYSA-N
XLogP4.28
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride?
The IUPAC name of 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride (CID 44531236) is 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride?
The canonical SMILES for 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride is Cc1cc(N(CCO)CCCN2CCCCC2)nc(Nc2ccc(Cl)cc2)n1.Cl.
What is the InChIKey of 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride?
The InChIKey is VLORPXZYJXMBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O.ClH/c1-17-16-20(25-21(23-17)24-19-8-6-18(22)7-9-19)27(14-15-28)13-5-12-26-10-3-2-4-11-26;/h6-9,16,28H,2-5,10-15H2,1H3,(H,23,24,25);1H.
What are the key properties of 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride?
2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride has a molecular weight of 440.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride is sourced from PubChem (CID 44531236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).