2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine

C22H26F2N2O — CID 139715582

IUPAC2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine
SMILESC#Cc1cnc(-c2ccc(OCCCCCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C22H26F2N2O/c1-3-5-6-7-8-9-10-11-14-27-19-13-12-18(20(23)21(19)24)22-25-15-17(4-2)16-26-22/h2,12-13,15-16H,3,5-11,14H2,1H3
InChIKeyBMGAXUMLHFCDML-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.92
Rot. Bonds11

About 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine

2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine (PubChem CID 139715582) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine.

Molecular Properties

Compound Name2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine
PubChem CID139715582
Molecular FormulaC22H26F2N2O
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine
SMILESC#Cc1cnc(-c2ccc(OCCCCCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C22H26F2N2O/c1-3-5-6-7-8-9-10-11-14-27-19-13-12-18(20(23)21(19)24)22-25-15-17(4-2)16-26-22/h2,12-13,15-16H,3,5-11,14H2,1H3
InChIKeyBMGAXUMLHFCDML-UHFFFAOYSA-N
XLogP5.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
CID 54017457
2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
CID 21197075
2-(4-decoxy-2,3-difluorophenyl)-5-non-1-enylpyrimidine
CID 54375620
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
CID 21267095
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine?
The IUPAC name of 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine (CID 139715582) is 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine.
What is the SMILES notation for 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine?
The canonical SMILES for 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine is C#Cc1cnc(-c2ccc(OCCCCCCCCCC)c(F)c2F)nc1.
What is the InChIKey of 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine?
The InChIKey is BMGAXUMLHFCDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O/c1-3-5-6-7-8-9-10-11-14-27-19-13-12-18(20(23)21(19)24)22-25-15-17(4-2)16-26-22/h2,12-13,15-16H,3,5-11,14H2,1H3.
What are the key properties of 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine?
2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine has a molecular weight of 372.46 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine is sourced from PubChem (CID 139715582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).