2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one

C17H13F4N4O2P — CID 170316230

IUPAC2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(OCC(F)(F)P)nc2)nn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H13F4N4O2P/c18-12-3-10(4-13(19)5-12)8-25-15(26)2-1-14(24-25)11-6-22-16(23-7-11)27-9-17(20,21)28/h1-7H,8-9,28H2
InChIKeyKYBODUNDPPEXQE-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.87
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one

2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 170316230) has the molecular formula C17H13F4N4O2P and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID170316230
Molecular FormulaC17H13F4N4O2P
Molecular Weight412.28 g/mol
Exact Mass412.07
IUPAC Name2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(OCC(F)(F)P)nc2)nn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H13F4N4O2P/c18-12-3-10(4-13(19)5-12)8-25-15(26)2-1-14(24-25)11-6-22-16(23-7-11)27-9-17(20,21)28/h1-7H,8-9,28H2
InChIKeyKYBODUNDPPEXQE-UHFFFAOYSA-N
XLogP2.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.87
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-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 170316230) is 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one is O=c1ccc(-c2cnc(OCC(F)(F)P)nc2)nn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is KYBODUNDPPEXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N4O2P/c18-12-3-10(4-13(19)5-12)8-25-15(26)2-1-14(24-25)11-6-22-16(23-7-11)27-9-17(20,21)28/h1-7H,8-9,28H2.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 412.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 170316230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).