4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride

C25H28ClN5O — CID 135461079

IUPAC4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N)nc(-c2ccccc2O)nc1C1CCCN(CCCc2ccccc2)C1
InChIInChI=1S/C25H27N5O.ClH/c26-16-21-23(28-25(29-24(21)27)20-12-4-5-13-22(20)31)19-11-7-15-30(17-19)14-6-10-18-8-2-1-3-9-18;/h1-5,8-9,12-13,19,31H,6-7,10-11,14-15,17H2,(H2,27,28,29);1H
InChIKeyJZQJVGVCRHQAPB-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.54
Rot. Bonds6

About 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride

4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride (PubChem CID 135461079) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride
PubChem CID135461079
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N)nc(-c2ccccc2O)nc1C1CCCN(CCCc2ccccc2)C1
InChIInChI=1S/C25H27N5O.ClH/c26-16-21-23(28-25(29-24(21)27)20-12-4-5-13-22(20)31)19-11-7-15-30(17-19)14-6-10-18-8-2-1-3-9-18;/h1-5,8-9,12-13,19,31H,6-7,10-11,14-15,17H2,(H2,27,28,29);1H
InChIKeyJZQJVGVCRHQAPB-UHFFFAOYSA-N
XLogP4.54
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride (CID 135461079) is 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride is Cl.N#Cc1c(N)nc(-c2ccccc2O)nc1C1CCCN(CCCc2ccccc2)C1.
What is the InChIKey of 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is JZQJVGVCRHQAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.ClH/c26-16-21-23(28-25(29-24(21)27)20-12-4-5-13-22(20)31)19-11-7-15-30(17-19)14-6-10-18-8-2-1-3-9-18;/h1-5,8-9,12-13,19,31H,6-7,10-11,14-15,17H2,(H2,27,28,29);1H.
What are the key properties of 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride?
4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 449.99 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 135461079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).