2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol

C17H18F2N2O2 — CID 19352710

IUPAC2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
SMILESCC(O)CCC/C=C/c1ccc(-c2ncc(O)cn2)c(F)c1F
InChIInChI=1S/C17H18F2N2O2/c1-11(22)5-3-2-4-6-12-7-8-14(16(19)15(12)18)17-20-9-13(23)10-21-17/h4,6-11,22-23H,2-3,5H2,1H3/b6-4+
InChIKeyKLQZCTOGUSVAMU-GQCTYLIASA-N
MW320.34 g/mol
LogP3.69
Rot. Bonds6

About 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol

2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol (PubChem CID 19352710) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
PubChem CID19352710
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
SMILESCC(O)CCC/C=C/c1ccc(-c2ncc(O)cn2)c(F)c1F
InChIInChI=1S/C17H18F2N2O2/c1-11(22)5-3-2-4-6-12-7-8-14(16(19)15(12)18)17-20-9-13(23)10-21-17/h4,6-11,22-23H,2-3,5H2,1H3/b6-4+
InChIKeyKLQZCTOGUSVAMU-GQCTYLIASA-N
XLogP3.69
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
CID 22354182
5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
CID 19352582
7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264361
(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264356
4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
CID 19352655
7-[2,3-difluoro-4-(2-prop-2-enylquinoxalin-6-yl)phenyl]hept-6-en-2-ol
CID 70263046
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70264495
2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352550
7-[2,3-difluoro-4-(6-prop-2-enoxyquinolin-2-yl)phenyl]hept-6-en-2-ol
CID 70260925
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
2,3-difluoro-4-[6-[4-(6-hydroxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 54157007

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol?
The IUPAC name of 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol (CID 19352710) is 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol.
What is the SMILES notation for 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol?
The canonical SMILES for 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol is CC(O)CCC/C=C/c1ccc(-c2ncc(O)cn2)c(F)c1F.
What is the InChIKey of 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol?
The InChIKey is KLQZCTOGUSVAMU-GQCTYLIASA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-11(22)5-3-2-4-6-12-7-8-14(16(19)15(12)18)17-20-9-13(23)10-21-17/h4,6-11,22-23H,2-3,5H2,1H3/b6-4+.
What are the key properties of 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol?
2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol has a molecular weight of 320.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol is sourced from PubChem (CID 19352710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).