2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine

C44H61ClN8O2 — CID 162194222

IUPAC2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine
SMILESCC(c1ccc(O)cc1)N1CCN(C2CCCCC2)CC1.CC(c1ccc(Oc2ncccn2)cc1)N1CCN(C2CCCCC2)CC1.Clc1ncccn1
InChIInChI=1S/C22H30N4O.C18H28N2O.C4H3ClN2/c1-18(25-14-16-26(17-15-25)20-6-3-2-4-7-20)19-8-10-21(11-9-19)27-22-23-12-5-13-24-22;1-15(16-7-9-18(21)10-8-16)19-11-13-20(14-12-19)17-5-3-2-4-6-17;5-4-6-2-1-3-7-4/h5,8-13,18,20H,2-4,6-7,14-17H2,1H3;7-10,15,17,21H,2-6,11-14H2,1H3;1-3H
InChIKeyZQSNHWJPTSKULG-UHFFFAOYSA-N
MW769.48 g/mol
LogP8.81
Rot. Bonds8

About 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine

2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine (PubChem CID 162194222) has the molecular formula C44H61ClN8O2 and a molecular weight of 769.48 g/mol. Its IUPAC name is 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine.

Molecular Properties

Compound Name2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine
PubChem CID162194222
Molecular FormulaC44H61ClN8O2
Molecular Weight769.48 g/mol
Exact Mass768.46
IUPAC Name2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine
SMILESCC(c1ccc(O)cc1)N1CCN(C2CCCCC2)CC1.CC(c1ccc(Oc2ncccn2)cc1)N1CCN(C2CCCCC2)CC1.Clc1ncccn1
InChIInChI=1S/C22H30N4O.C18H28N2O.C4H3ClN2/c1-18(25-14-16-26(17-15-25)20-6-3-2-4-7-20)19-8-10-21(11-9-19)27-22-23-12-5-13-24-22;1-15(16-7-9-18(21)10-8-16)19-11-13-20(14-12-19)17-5-3-2-4-6-17;5-4-6-2-1-3-7-4/h5,8-13,18,20H,2-4,6-7,14-17H2,1H3;7-10,15,17,21H,2-6,11-14H2,1H3;1-3H
InChIKeyZQSNHWJPTSKULG-UHFFFAOYSA-N
XLogP8.81
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.48
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine?
The IUPAC name of 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine (CID 162194222) is 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine.
What is the SMILES notation for 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine?
The canonical SMILES for 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine is CC(c1ccc(O)cc1)N1CCN(C2CCCCC2)CC1.CC(c1ccc(Oc2ncccn2)cc1)N1CCN(C2CCCCC2)CC1.Clc1ncccn1.
What is the InChIKey of 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine?
The InChIKey is ZQSNHWJPTSKULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.C18H28N2O.C4H3ClN2/c1-18(25-14-16-26(17-15-25)20-6-3-2-4-7-20)19-8-10-21(11-9-19)27-22-23-12-5-13-24-22;1-15(16-7-9-18(21)10-8-16)19-11-13-20(14-12-19)17-5-3-2-4-6-17;5-4-6-2-1-3-7-4/h5,8-13,18,20H,2-4,6-7,14-17H2,1H3;7-10,15,17,21H,2-6,11-14H2,1H3;1-3H.
What are the key properties of 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine?
2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine has a molecular weight of 769.48 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine is sourced from PubChem (CID 162194222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).