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

C20H24N6O3S — CID 131841726

IUPAC4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCCn1cc(S(=O)(=O)N2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)cn1
InChIInChI=1S/C20H24N6O3S/c1-3-25-14-18(13-23-25)30(27,28)26-9-7-24(8-10-26)20-12-19(21-15-22-20)16-5-4-6-17(11-16)29-2/h4-6,11-15H,3,7-10H2,1-2H3
InChIKeyLMGAGZYUYXBBDB-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.88
Rot. Bonds6

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

4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (PubChem CID 131841726) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
PubChem CID131841726
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
SMILESCCn1cc(S(=O)(=O)N2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)cn1
InChIInChI=1S/C20H24N6O3S/c1-3-25-14-18(13-23-25)30(27,28)26-9-7-24(8-10-26)20-12-19(21-15-22-20)16-5-4-6-17(11-16)29-2/h4-6,11-15H,3,7-10H2,1-2H3
InChIKeyLMGAGZYUYXBBDB-UHFFFAOYSA-N
XLogP1.88
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine (CID 131841726) is 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is CCn1cc(S(=O)(=O)N2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)cn1.
What is the InChIKey of 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
The InChIKey is LMGAGZYUYXBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-3-25-14-18(13-23-25)30(27,28)26-9-7-24(8-10-26)20-12-19(21-15-22-20)16-5-4-6-17(11-16)29-2/h4-6,11-15H,3,7-10H2,1-2H3.
What are the key properties of 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine?
4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine has a molecular weight of 428.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine is sourced from PubChem (CID 131841726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).