1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione

C22H39F2N2O5PS — CID 57343538

IUPAC1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H39F2N2O5PS/c1-17(2)30-32(29,31-18(3)4)22(23,24)12-8-11-15-33-14-10-7-6-9-13-26-16-19(5)20(27)25-21(26)28/h16-18H,6-15H2,1-5H3,(H,25,27,28)
InChIKeyAOWNFTKURVYCJI-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.94
Rot. Bonds17

About 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione

1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione (PubChem CID 57343538) has the molecular formula C22H39F2N2O5PS and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione
PubChem CID57343538
Molecular FormulaC22H39F2N2O5PS
Molecular Weight512.60 g/mol
Exact Mass512.23
IUPAC Name1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H39F2N2O5PS/c1-17(2)30-32(29,31-18(3)4)22(23,24)12-8-11-15-33-14-10-7-6-9-13-26-16-19(5)20(27)25-21(26)28/h16-18H,6-15H2,1-5H3,(H,25,27,28)
InChIKeyAOWNFTKURVYCJI-UHFFFAOYSA-N
XLogP5.94
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione (CID 57343538) is 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is AOWNFTKURVYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2N2O5PS/c1-17(2)30-32(29,31-18(3)4)22(23,24)12-8-11-15-33-14-10-7-6-9-13-26-16-19(5)20(27)25-21(26)28/h16-18H,6-15H2,1-5H3,(H,25,27,28).
What are the key properties of 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione?
1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 512.60 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57343538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).