4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one

C16H18F2N2O2 — CID 137084113

IUPAC4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCOc1ccc(-c2cc(=O)[nH]cn2)c(F)c1F
InChIInChI=1S/C16H18F2N2O2/c1-2-3-4-5-8-22-13-7-6-11(15(17)16(13)18)12-9-14(21)20-10-19-12/h6-7,9-10H,2-5,8H2,1H3,(H,19,20,21)
InChIKeyJTADEQMKFAYCFH-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.67
Rot. Bonds7

About 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one

4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 137084113) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one
PubChem CID137084113
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCOc1ccc(-c2cc(=O)[nH]cn2)c(F)c1F
InChIInChI=1S/C16H18F2N2O2/c1-2-3-4-5-8-22-13-7-6-11(15(17)16(13)18)12-9-14(21)20-10-19-12/h6-7,9-10H,2-5,8H2,1H3,(H,19,20,21)
InChIKeyJTADEQMKFAYCFH-UHFFFAOYSA-N
XLogP3.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one (CID 137084113) is 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one is CCCCCCOc1ccc(-c2cc(=O)[nH]cn2)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is JTADEQMKFAYCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-2-3-4-5-8-22-13-7-6-11(15(17)16(13)18)12-9-14(21)20-10-19-12/h6-7,9-10H,2-5,8H2,1H3,(H,19,20,21).
What are the key properties of 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one?
4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 308.33 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-hexoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137084113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).