N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine

C23H30Cl2FN5 — CID 175603543

IUPACN-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine
SMILESCN(c1ncccn1)C1CCC(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1F
InChIInChI=1S/C23H30Cl2FN5/c1-23(31-13-11-27-12-14-31,17-5-3-6-18(24)21(17)25)16-7-8-20(19(26)15-16)30(2)22-28-9-4-10-29-22/h3-6,9-10,16,19-20,27H,7-8,11-15H2,1-2H3
InChIKeyYVIASCJLCOCVJS-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.55
Rot. Bonds5

About N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine

N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine (PubChem CID 175603543) has the molecular formula C23H30Cl2FN5 and a molecular weight of 466.43 g/mol. Its IUPAC name is N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine
PubChem CID175603543
Molecular FormulaC23H30Cl2FN5
Molecular Weight466.43 g/mol
Exact Mass465.19
IUPAC NameN-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine
SMILESCN(c1ncccn1)C1CCC(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1F
InChIInChI=1S/C23H30Cl2FN5/c1-23(31-13-11-27-12-14-31,17-5-3-6-18(24)21(17)25)16-7-8-20(19(26)15-16)30(2)22-28-9-4-10-29-22/h3-6,9-10,16,19-20,27H,7-8,11-15H2,1-2H3
InChIKeyYVIASCJLCOCVJS-UHFFFAOYSA-N
XLogP4.55
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine?
The IUPAC name of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine (CID 175603543) is N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine is CN(c1ncccn1)C1CCC(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1F.
What is the InChIKey of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine?
The InChIKey is YVIASCJLCOCVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2FN5/c1-23(31-13-11-27-12-14-31,17-5-3-6-18(24)21(17)25)16-7-8-20(19(26)15-16)30(2)22-28-9-4-10-29-22/h3-6,9-10,16,19-20,27H,7-8,11-15H2,1-2H3.
What are the key properties of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine?
N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine has a molecular weight of 466.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 175603543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).