6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine

C17H21ClFN5O2S — CID 122351823

IUPAC6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
SMILESCCNc1cc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc(C)n1
InChIInChI=1S/C17H21ClFN5O2S/c1-3-20-16-11-17(22-12(2)21-16)23-6-8-24(9-7-23)27(25,26)13-4-5-15(19)14(18)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyKBDMXLUSNPPKFO-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.52
Rot. Bonds5

About 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine

6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine (PubChem CID 122351823) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
PubChem CID122351823
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC Name6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
SMILESCCNc1cc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc(C)n1
InChIInChI=1S/C17H21ClFN5O2S/c1-3-20-16-11-17(22-12(2)21-16)23-6-8-24(9-7-23)27(25,26)13-4-5-15(19)14(18)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyKBDMXLUSNPPKFO-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351859
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351622
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832
3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584208
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107425
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 23762678
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474150
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 56699214
N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870917
5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99817449
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
CID 133416420
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-N-pyridin-2-ylpyrimidin-4-amine
CID 122349853

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine (CID 122351823) is 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine is CCNc1cc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc(C)n1.
What is the InChIKey of 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine?
The InChIKey is KBDMXLUSNPPKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-3-20-16-11-17(22-12(2)21-16)23-6-8-24(9-7-23)27(25,26)13-4-5-15(19)14(18)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine?
6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine has a molecular weight of 413.91 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine is sourced from PubChem (CID 122351823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).