N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride

C19H28Cl3N5 — CID 154894578

IUPACN-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCN(C)CCNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1.Cl.Cl
InChIInChI=1S/C19H26ClN5.2ClH/c1-25(2)14-13-23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20;;/h3-7,10,21H,8-9,11-14H2,1-2H3,(H,22,23,24);2*1H
InChIKeyKKDPCHDJBHUTRW-UHFFFAOYSA-N
MW432.83 g/mol
LogP3.62
Rot. Bonds6

About N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride

N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 154894578) has the molecular formula C19H28Cl3N5 and a molecular weight of 432.83 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
PubChem CID154894578
Molecular FormulaC19H28Cl3N5
Molecular Weight432.83 g/mol
Exact Mass431.14
IUPAC NameN-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCN(C)CCNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1.Cl.Cl
InChIInChI=1S/C19H26ClN5.2ClH/c1-25(2)14-13-23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20;;/h3-7,10,21H,8-9,11-14H2,1-2H3,(H,22,23,24);2*1H
InChIKeyKKDPCHDJBHUTRW-UHFFFAOYSA-N
XLogP3.62
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (CID 154894578) is N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is CN(C)CCNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1.Cl.Cl.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The InChIKey is KKDPCHDJBHUTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5.2ClH/c1-25(2)14-13-23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20;;/h3-7,10,21H,8-9,11-14H2,1-2H3,(H,22,23,24);2*1H.
What are the key properties of N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 432.83 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 154894578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).