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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Related Compounds

6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
CID 170316197
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158268340
6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170284215
2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170204639
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
CID 170283985
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-[[3-(methylsulfanylmethyl)-1,2-oxazol-5-yl]methyl]pyridazin-3-one
CID 170283966
2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158844804
2-[(Z)-3-methylpent-2-enyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 174112849
6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one
CID 170283963
2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 159697521
6-(3,5-difluorophenyl)-2-(quinolin-6-ylmethyl)pyridazin-3-one;ethane
CID 143480962

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).