3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

C16H19FN3O3P — CID 123483127

IUPAC3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CC=P(O)(O)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C16H19FN3O3P/c1-11-9-16(21)20(12(2)18-11)13-3-4-15(14(17)10-13)19-5-7-24(22,23)8-6-19/h3-4,7,9-10,22-23H,5-6,8H2,1-2H3
InChIKeyCAJIPCGUHOKSGJ-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.44
Rot. Bonds2

About 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 123483127) has the molecular formula C16H19FN3O3P and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID123483127
Molecular FormulaC16H19FN3O3P
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CC=P(O)(O)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C16H19FN3O3P/c1-11-9-16(21)20(12(2)18-11)13-3-4-15(14(17)10-13)19-5-7-24(22,23)8-6-19/h3-4,7,9-10,22-23H,5-6,8H2,1-2H3
InChIKeyCAJIPCGUHOKSGJ-UHFFFAOYSA-N
XLogP1.44
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-(2-piperidin-1-ylethylamino)phenyl]-2,6-dimethylpyrimidin-4-one
CID 72950005
3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one
CID 158939521
2,6-dimethyl-3-(3-morpholin-4-ylphenyl)pyrimidin-4-one
CID 72948579
2,6-dimethyl-3-phenylpyrimidin-4-one
CID 608225
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
3-[4-(4-ethoxybutyl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 161273572
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
CID 134268104
3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 72950001
3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene
CID 158452128
bis(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);molecular iodine;hydroiodide
CID 160773291
3-[3-fluoro-4-(3-imidazol-1-ylpropylamino)phenyl]-2,6-dimethylpyrimidin-4-one
CID 72950004
3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-(3-fluoro-4-imidazo[1,5-a]pyridin-6-ylphenyl)-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one;3-(3-fluoro-4-pyrazol-1-ylphenyl)-2,6-dimethylpyrimidin-4-one
CID 158266529

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (CID 123483127) is 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CC=P(O)(O)CC3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is CAJIPCGUHOKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN3O3P/c1-11-9-16(21)20(12(2)18-11)13-3-4-15(14(17)10-13)19-5-7-24(22,23)8-6-19/h3-4,7,9-10,22-23H,5-6,8H2,1-2H3.
What are the key properties of 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 351.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 123483127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).