methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate

C23H24FN5O4S — CID 122624112

IUPACmethyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C23H24FN5O4S/c1-16-15-21(26-19-7-5-18(24)6-8-19)27-23(25-16)28-11-13-29(14-12-28)34(31,32)20-9-3-17(4-10-20)22(30)33-2/h3-10,15H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyRFQKQKFFOUDHJT-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.97
Rot. Bonds6

About methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 122624112) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
PubChem CID122624112
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Namemethyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C23H24FN5O4S/c1-16-15-21(26-19-7-5-18(24)6-8-19)27-23(25-16)28-11-13-29(14-12-28)34(31,32)20-9-3-17(4-10-20)22(30)33-2/h3-10,15H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyRFQKQKFFOUDHJT-UHFFFAOYSA-N
XLogP2.97
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate (CID 122624112) is methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is RFQKQKFFOUDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-16-15-21(26-19-7-5-18(24)6-8-19)27-23(25-16)28-11-13-29(14-12-28)34(31,32)20-9-3-17(4-10-20)22(30)33-2/h3-10,15H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 485.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 122624112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).