2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C25H34ClN5O2 — CID 121090274

IUPAC2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C25H34ClN5O2/c1-18-17-22(29-24(27-18)28-20-7-5-4-6-8-20)30-13-15-31(16-14-30)23(32)25(2,3)33-21-11-9-19(26)10-12-21/h9-12,17,20H,4-8,13-16H2,1-3H3,(H,27,28,29)
InChIKeyUDRKITDFENNRKW-UHFFFAOYSA-N
MW472.03 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 121090274) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID121090274
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC Name2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1
InChIInChI=1S/C25H34ClN5O2/c1-18-17-22(29-24(27-18)28-20-7-5-4-6-8-20)30-13-15-31(16-14-30)23(32)25(2,3)33-21-11-9-19(26)10-12-21/h9-12,17,20H,4-8,13-16H2,1-3H3,(H,27,28,29)
InChIKeyUDRKITDFENNRKW-UHFFFAOYSA-N
XLogP4.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 121090274) is 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is Cc1cc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is UDRKITDFENNRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O2/c1-18-17-22(29-24(27-18)28-20-7-5-4-6-8-20)30-13-15-31(16-14-30)23(32)25(2,3)33-21-11-9-19(26)10-12-21/h9-12,17,20H,4-8,13-16H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 472.03 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 121090274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).