N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride

C22H25Cl3N4 — CID 154894565

IUPACN-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1C1(c2ccnc(NCc3ccccc3)n2)CCNCC1
InChIInChI=1S/C22H23ClN4.2ClH/c23-19-9-5-4-8-18(19)22(11-14-24-15-12-22)20-10-13-25-21(27-20)26-16-17-6-2-1-3-7-17;;/h1-10,13,24H,11-12,14-16H2,(H,25,26,27);2*1H
InChIKeyLDATUNKWMUDYIU-UHFFFAOYSA-N
MW451.83 g/mol
LogP5.26
Rot. Bonds5

About N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride

N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 154894565) has the molecular formula C22H25Cl3N4 and a molecular weight of 451.83 g/mol. Its IUPAC name is N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID154894565
Molecular FormulaC22H25Cl3N4
Molecular Weight451.83 g/mol
Exact Mass450.11
IUPAC NameN-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1C1(c2ccnc(NCc3ccccc3)n2)CCNCC1
InChIInChI=1S/C22H23ClN4.2ClH/c23-19-9-5-4-8-18(19)22(11-14-24-15-12-22)20-10-13-25-21(27-20)26-16-17-6-2-1-3-7-17;;/h1-10,13,24H,11-12,14-16H2,(H,25,26,27);2*1H
InChIKeyLDATUNKWMUDYIU-UHFFFAOYSA-N
XLogP5.26
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 154894578
4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol
CID 70779708
4-[4-(2-chlorophenyl)piperidin-4-yl]-N-pentylpyrimidin-2-amine
CID 70785441
4-[4-(2-chlorophenyl)piperidin-4-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 70775017
4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(phenoxymethyl)pyrimidine;hydrochloride
CID 154894486
4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(ethoxymethyl)pyrimidine;hydrochloride
CID 154894507
4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride
CID 154894101
(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 70734450
(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol
CID 95862936
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
4-N-benzyl-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889273
2-(benzylamino)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109303727

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride (CID 154894565) is N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride is Cl.Cl.Clc1ccccc1C1(c2ccnc(NCc3ccccc3)n2)CCNCC1.
What is the InChIKey of N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is LDATUNKWMUDYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4.2ClH/c23-19-9-5-4-8-18(19)22(11-14-24-15-12-22)20-10-13-25-21(27-20)26-16-17-6-2-1-3-7-17;;/h1-10,13,24H,11-12,14-16H2,(H,25,26,27);2*1H.
What are the key properties of N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride?
N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 451.83 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154894565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).