4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine

C20H19ClFN5O2S — CID 156866041

IUPAC4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cncc(F)c3)n2)CC1
InChIInChI=1S/C20H19ClFN5O2S/c1-30(28,29)27-8-6-26(7-9-27)19-11-18(14-2-4-16(21)5-3-14)24-20(25-19)15-10-17(22)13-23-12-15/h2-5,10-13H,6-9H2,1H3
InChIKeyFQALMVCIDJACSR-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.08
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine

4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 156866041) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID156866041
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cncc(F)c3)n2)CC1
InChIInChI=1S/C20H19ClFN5O2S/c1-30(28,29)27-8-6-26(7-9-27)19-11-18(14-2-4-16(21)5-3-14)24-20(25-19)15-10-17(22)13-23-12-15/h2-5,10-13H,6-9H2,1H3
InChIKeyFQALMVCIDJACSR-UHFFFAOYSA-N
XLogP3.08
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine (CID 156866041) is 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine is CS(=O)(=O)N1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cncc(F)c3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is FQALMVCIDJACSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-30(28,29)27-8-6-26(7-9-27)19-11-18(14-2-4-16(21)5-3-14)24-20(25-19)15-10-17(22)13-23-12-15/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 447.92 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 156866041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).