4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine

C21H21FN4O3S — CID 53071542

IUPAC4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ncn2)c1
InChIInChI=1S/C21H21FN4O3S/c1-29-18-4-2-3-16(13-18)20-14-21(24-15-23-20)25-9-11-26(12-10-25)30(27,28)19-7-5-17(22)6-8-19/h2-8,13-15H,9-12H2,1H3
InChIKeyQXEPHAHQMLEEQU-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.80
Rot. Bonds5

About 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine

4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (PubChem CID 53071542) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
PubChem CID53071542
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ncn2)c1
InChIInChI=1S/C21H21FN4O3S/c1-29-18-4-2-3-16(13-18)20-14-21(24-15-23-20)25-9-11-26(12-10-25)30(27,28)19-7-5-17(22)6-8-19/h2-8,13-15H,9-12H2,1H3
InChIKeyQXEPHAHQMLEEQU-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (CID 53071542) is 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is COc1cccc(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ncn2)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The InChIKey is QXEPHAHQMLEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-29-18-4-2-3-16(13-18)20-14-21(24-15-23-20)25-9-11-26(12-10-25)30(27,28)19-7-5-17(22)6-8-19/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine has a molecular weight of 428.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is sourced from PubChem (CID 53071542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).