2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine

C21H24FN2O3PS — CID 11122946

IUPAC2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine
SMILESCC(C)OP(=O)(OC(C)C)C(F)(Sc1ncccn1)c1ccc2ccccc2c1
InChIInChI=1S/C21H24FN2O3PS/c1-15(2)26-28(25,27-16(3)4)21(22,29-20-23-12-7-13-24-20)19-11-10-17-8-5-6-9-18(17)14-19/h5-16H,1-4H3
InChIKeyGAWWFTCWBUAYOA-UHFFFAOYSA-N
MW434.47 g/mol
LogP6.55
Rot. Bonds8

About 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine

2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine (PubChem CID 11122946) has the molecular formula C21H24FN2O3PS and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine
PubChem CID11122946
Molecular FormulaC21H24FN2O3PS
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine
SMILESCC(C)OP(=O)(OC(C)C)C(F)(Sc1ncccn1)c1ccc2ccccc2c1
InChIInChI=1S/C21H24FN2O3PS/c1-15(2)26-28(25,27-16(3)4)21(22,29-20-23-12-7-13-24-20)19-11-10-17-8-5-6-9-18(17)14-19/h5-16H,1-4H3
InChIKeyGAWWFTCWBUAYOA-UHFFFAOYSA-N
XLogP6.55
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine?
The IUPAC name of 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine (CID 11122946) is 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine?
The canonical SMILES for 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine is CC(C)OP(=O)(OC(C)C)C(F)(Sc1ncccn1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine?
The InChIKey is GAWWFTCWBUAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O3PS/c1-15(2)26-28(25,27-16(3)4)21(22,29-20-23-12-7-13-24-20)19-11-10-17-8-5-6-9-18(17)14-19/h5-16H,1-4H3.
What are the key properties of 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine?
2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine has a molecular weight of 434.47 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yloxy)phosphoryl-fluoro-naphthalen-2-ylmethyl]sulfanylpyrimidine is sourced from PubChem (CID 11122946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).