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

C18H31F2N2O5PS — CID 57343379

IUPAC1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H31F2N2O5PS/c1-13(2)26-28(25,27-14(3)4)18(19,20)8-6-7-10-29-11-9-22-12-15(5)16(23)21-17(22)24/h12-14H,6-11H2,1-5H3,(H,21,23,24)
InChIKeyJBLRWQRGTWFPGJ-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.38
Rot. Bonds13

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

1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 57343379) has the molecular formula C18H31F2N2O5PS and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione
PubChem CID57343379
Molecular FormulaC18H31F2N2O5PS
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC Name1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H31F2N2O5PS/c1-13(2)26-28(25,27-14(3)4)18(19,20)8-6-7-10-29-11-9-22-12-15(5)16(23)21-17(22)24/h12-14H,6-11H2,1-5H3,(H,21,23,24)
InChIKeyJBLRWQRGTWFPGJ-UHFFFAOYSA-N
XLogP4.38
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.38
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-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione (CID 57343379) is 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCSCCCCC(F)(F)P(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JBLRWQRGTWFPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N2O5PS/c1-13(2)26-28(25,27-14(3)4)18(19,20)8-6-7-10-29-11-9-22-12-15(5)16(23)21-17(22)24/h12-14H,6-11H2,1-5H3,(H,21,23,24).
What are the key properties of 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 456.49 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57343379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).