[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C19H16BrF2N2O4PS — CID 10229621

IUPAC[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccc(-c2ccnc(SCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)n2)cc1
InChIInChI=1S/C19H16BrF2N2O4PS/c1-28-14-5-3-13(4-6-14)17-8-9-23-18(24-17)30-11-12-2-7-15(16(20)10-12)19(21,22)29(25,26)27/h2-10H,11H2,1H3,(H2,25,26,27)
InChIKeyHJMIULIZFWZNFK-UHFFFAOYSA-N
MW517.29 g/mol
LogP5.43
Rot. Bonds7

About [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10229621) has the molecular formula C19H16BrF2N2O4PS and a molecular weight of 517.29 g/mol. Its IUPAC name is [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10229621
Molecular FormulaC19H16BrF2N2O4PS
Molecular Weight517.29 g/mol
Exact Mass515.97
IUPAC Name[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccc(-c2ccnc(SCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)n2)cc1
InChIInChI=1S/C19H16BrF2N2O4PS/c1-28-14-5-3-13(4-6-14)17-8-9-23-18(24-17)30-11-12-2-7-15(16(20)10-12)19(21,22)29(25,26)27/h2-10H,11H2,1H3,(H2,25,26,27)
InChIKeyHJMIULIZFWZNFK-UHFFFAOYSA-N
XLogP5.43
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.29
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10229621) is [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccc(-c2ccnc(SCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)n2)cc1.
What is the InChIKey of [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is HJMIULIZFWZNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N2O4PS/c1-28-14-5-3-13(4-6-14)17-8-9-23-18(24-17)30-11-12-2-7-15(16(20)10-12)19(21,22)29(25,26)27/h2-10H,11H2,1H3,(H2,25,26,27).
What are the key properties of [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 517.29 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10229621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).