2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine

C21H25FN2O4S — CID 123591402

IUPAC2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine
SMILESCC(C1CCCOC1COc1ccc(-c2ncc(F)cn2)cc1)S(=O)(=O)C1CC1
InChIInChI=1S/C21H25FN2O4S/c1-14(29(25,26)18-8-9-18)19-3-2-10-27-20(19)13-28-17-6-4-15(5-7-17)21-23-11-16(22)12-24-21/h4-7,11-12,14,18-20H,2-3,8-10,13H2,1H3
InChIKeyKQEPXMFLFWKXTH-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine

2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine (PubChem CID 123591402) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine
PubChem CID123591402
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine
SMILESCC(C1CCCOC1COc1ccc(-c2ncc(F)cn2)cc1)S(=O)(=O)C1CC1
InChIInChI=1S/C21H25FN2O4S/c1-14(29(25,26)18-8-9-18)19-3-2-10-27-20(19)13-28-17-6-4-15(5-7-17)21-23-11-16(22)12-24-21/h4-7,11-12,14,18-20H,2-3,8-10,13H2,1H3
InChIKeyKQEPXMFLFWKXTH-UHFFFAOYSA-N
XLogP3.42
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine?
The IUPAC name of 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine (CID 123591402) is 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine?
The canonical SMILES for 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine is CC(C1CCCOC1COc1ccc(-c2ncc(F)cn2)cc1)S(=O)(=O)C1CC1.
What is the InChIKey of 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine?
The InChIKey is KQEPXMFLFWKXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-14(29(25,26)18-8-9-18)19-3-2-10-27-20(19)13-28-17-6-4-15(5-7-17)21-23-11-16(22)12-24-21/h4-7,11-12,14,18-20H,2-3,8-10,13H2,1H3.
What are the key properties of 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine?
2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine has a molecular weight of 420.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1-cyclopropylsulfonylethyl)oxan-2-yl]methoxy]phenyl]-5-fluoropyrimidine is sourced from PubChem (CID 123591402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).