N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide

C22H32FN5O6S — CID 166691609

IUPACN-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
SMILESCCCCc1nc(O)c(NS(=O)(=O)CCc2ncc(F)cn2)c(=O)n1C(COC)C1CCOCC1
InChIInChI=1S/C22H32FN5O6S/c1-3-4-5-19-26-21(29)20(27-35(31,32)11-8-18-24-12-16(23)13-25-18)22(30)28(19)17(14-33-2)15-6-9-34-10-7-15/h12-13,15,17,27,29H,3-11,14H2,1-2H3
InChIKeySMEBGZPBAXPDEQ-UHFFFAOYSA-N
MW513.59 g/mol
LogP1.82
Rot. Bonds12

About N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide

N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide (PubChem CID 166691609) has the molecular formula C22H32FN5O6S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
PubChem CID166691609
Molecular FormulaC22H32FN5O6S
Molecular Weight513.59 g/mol
Exact Mass513.21
IUPAC NameN-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
SMILESCCCCc1nc(O)c(NS(=O)(=O)CCc2ncc(F)cn2)c(=O)n1C(COC)C1CCOCC1
InChIInChI=1S/C22H32FN5O6S/c1-3-4-5-19-26-21(29)20(27-35(31,32)11-8-18-24-12-16(23)13-25-18)22(30)28(19)17(14-33-2)15-6-9-34-10-7-15/h12-13,15,17,27,29H,3-11,14H2,1-2H3
InChIKeySMEBGZPBAXPDEQ-UHFFFAOYSA-N
XLogP1.82
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The IUPAC name of N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide (CID 166691609) is N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The canonical SMILES for N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide is CCCCc1nc(O)c(NS(=O)(=O)CCc2ncc(F)cn2)c(=O)n1C(COC)C1CCOCC1.
What is the InChIKey of N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
The InChIKey is SMEBGZPBAXPDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O6S/c1-3-4-5-19-26-21(29)20(27-35(31,32)11-8-18-24-12-16(23)13-25-18)22(30)28(19)17(14-33-2)15-6-9-34-10-7-15/h12-13,15,17,27,29H,3-11,14H2,1-2H3.
What are the key properties of N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide?
N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-4-hydroxy-1-[2-methoxy-1-(oxan-4-yl)ethyl]-6-oxopyrimidin-5-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 166691609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).