1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione

C19H33F2N2O5PS — CID 57343380

IUPAC1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H33F2N2O5PS/c1-14(2)27-29(26,28-15(3)4)19(20,21)9-6-7-11-30-12-8-10-23-13-16(5)17(24)22-18(23)25/h13-15H,6-12H2,1-5H3,(H,22,24,25)
InChIKeyZNRZFMCKOGWSJN-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.77
Rot. Bonds14

About 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione

1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione (PubChem CID 57343380) has the molecular formula C19H33F2N2O5PS and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione
PubChem CID57343380
Molecular FormulaC19H33F2N2O5PS
Molecular Weight470.52 g/mol
Exact Mass470.18
IUPAC Name1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H33F2N2O5PS/c1-14(2)27-29(26,28-15(3)4)19(20,21)9-6-7-11-30-12-8-10-23-13-16(5)17(24)22-18(23)25/h13-15H,6-12H2,1-5H3,(H,22,24,25)
InChIKeyZNRZFMCKOGWSJN-UHFFFAOYSA-N
XLogP4.77
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.77
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'}

Analyze 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

[1,1-Difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid
CID 57343539
[1,1-Difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid
CID 57343540
[1,1-Difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid
CID 57343541
[1,1-Difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid
CID 57343542
1-[5-(2-Diethoxyphosphoryl-2,2-difluoroethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15374601
1-[2-[5-Di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione
CID 57343379
1-[4-[5-Di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylbutyl]-5-methylpyrimidine-2,4-dione
CID 57343381
1-[6-[5-Di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylhexyl]-5-methylpyrimidine-2,4-dione
CID 57343538

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione (CID 57343380) is 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZNRZFMCKOGWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N2O5PS/c1-14(2)27-29(26,28-15(3)4)19(20,21)9-6-7-11-30-12-8-10-23-13-16(5)17(24)22-18(23)25/h13-15H,6-12H2,1-5H3,(H,22,24,25).
What are the key properties of 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione?
1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 470.52 g/mol, XLogP of 4.77, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).