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

C20H35F2N2O5PS — CID 57343381

IUPAC1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35F2N2O5PS/c1-15(2)28-30(27,29-16(3)4)20(21,22)10-6-8-12-31-13-9-7-11-24-14-17(5)18(25)23-19(24)26/h14-16H,6-13H2,1-5H3,(H,23,25,26)
InChIKeyJQYQZYSCWQAPMY-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.16
Rot. Bonds15

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

1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione (PubChem CID 57343381) has the molecular formula C20H35F2N2O5PS and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione
PubChem CID57343381
Molecular FormulaC20H35F2N2O5PS
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35F2N2O5PS/c1-15(2)28-30(27,29-16(3)4)20(21,22)10-6-8-12-31-13-9-7-11-24-14-17(5)18(25)23-19(24)26/h14-16H,6-13H2,1-5H3,(H,23,25,26)
InChIKeyJQYQZYSCWQAPMY-UHFFFAOYSA-N
XLogP5.16
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.16
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-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione (CID 57343381) is 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JQYQZYSCWQAPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F2N2O5PS/c1-15(2)28-30(27,29-16(3)4)20(21,22)10-6-8-12-31-13-9-7-11-24-14-17(5)18(25)23-19(24)26/h14-16H,6-13H2,1-5H3,(H,23,25,26).
What are the key properties of 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione?
1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 484.55 g/mol, XLogP of 5.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57343381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).