6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine

C18H24FN5O2S — CID 122340404

IUPAC6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
SMILESCc1nc(N(C)C)cc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C18H24FN5O2S/c1-14-20-17(22(2)3)12-18(21-14)23-7-9-24(10-8-23)27(25,26)13-15-5-4-6-16(19)11-15/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyIVVKRSFIEJVZLD-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.64
Rot. Bonds5

About 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine

6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine (PubChem CID 122340404) has the molecular formula C18H24FN5O2S and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
PubChem CID122340404
Molecular FormulaC18H24FN5O2S
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
SMILESCc1nc(N(C)C)cc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C18H24FN5O2S/c1-14-20-17(22(2)3)12-18(21-14)23-7-9-24(10-8-23)27(25,26)13-15-5-4-6-16(19)11-15/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyIVVKRSFIEJVZLD-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340585
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 56587215
N,N,2-trimethyl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-4-amine
CID 122340459
1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 56587176
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 56512734
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334199
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345247
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
6-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 122340397
4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332439
N,N,2-trimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122340410

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine?
The IUPAC name of 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine (CID 122340404) is 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine is Cc1nc(N(C)C)cc(N2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine?
The InChIKey is IVVKRSFIEJVZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2S/c1-14-20-17(22(2)3)12-18(21-14)23-7-9-24(10-8-23)27(25,26)13-15-5-4-6-16(19)11-15/h4-6,11-12H,7-10,13H2,1-3H3.
What are the key properties of 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine?
6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine has a molecular weight of 393.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine is sourced from PubChem (CID 122340404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).