4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride

C18H33Cl5N6 — CID 173128020

IUPAC4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride
SMILESCNCc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(N)CC3)CC2)n1.Cl.Cl.Cl
InChIInChI=1S/C18H30Cl2N6.3ClH/c1-22-12-15-23-17(20)16(19)18(24-15)26-10-8-25(9-11-26)7-6-13-2-4-14(21)5-3-13;;;/h13-14,22H,2-12,21H2,1H3;3*1H
InChIKeyMIWRLCBRUXBANV-UHFFFAOYSA-N
MW510.77 g/mol
LogP3.80
Rot. Bonds6

About 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride

4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride (PubChem CID 173128020) has the molecular formula C18H33Cl5N6 and a molecular weight of 510.77 g/mol. Its IUPAC name is 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride.

Molecular Properties

Compound Name4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride
PubChem CID173128020
Molecular FormulaC18H33Cl5N6
Molecular Weight510.77 g/mol
Exact Mass508.12
IUPAC Name4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride
SMILESCNCc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(N)CC3)CC2)n1.Cl.Cl.Cl
InChIInChI=1S/C18H30Cl2N6.3ClH/c1-22-12-15-23-17(20)16(19)18(24-15)26-10-8-25(9-11-26)7-6-13-2-4-14(21)5-3-13;;;/h13-14,22H,2-12,21H2,1H3;3*1H
InChIKeyMIWRLCBRUXBANV-UHFFFAOYSA-N
XLogP3.80
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.77
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride?
The IUPAC name of 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride (CID 173128020) is 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride.
What is the SMILES notation for 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride?
The canonical SMILES for 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride is CNCc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(N)CC3)CC2)n1.Cl.Cl.Cl.
What is the InChIKey of 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride?
The InChIKey is MIWRLCBRUXBANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Cl2N6.3ClH/c1-22-12-15-23-17(20)16(19)18(24-15)26-10-8-25(9-11-26)7-6-13-2-4-14(21)5-3-13;;;/h13-14,22H,2-12,21H2,1H3;3*1H.
What are the key properties of 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride?
4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride has a molecular weight of 510.77 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride is sourced from PubChem (CID 173128020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).