5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one

C15H16F2N2O — CID 122561917

IUPAC5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one
SMILESCCCCCc1ccc(-c2cnc(=O)[nH]c2)c(F)c1F
InChIInChI=1S/C15H16F2N2O/c1-2-3-4-5-10-6-7-12(14(17)13(10)16)11-8-18-15(20)19-9-11/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyPQFZZLZTMQWADI-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.45
Rot. Bonds5

About 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one

5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one (PubChem CID 122561917) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one
PubChem CID122561917
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one
SMILESCCCCCc1ccc(-c2cnc(=O)[nH]c2)c(F)c1F
InChIInChI=1S/C15H16F2N2O/c1-2-3-4-5-10-6-7-12(14(17)13(10)16)11-8-18-15(20)19-9-11/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyPQFZZLZTMQWADI-UHFFFAOYSA-N
XLogP3.45
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
CID 19359112
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
CID 19352582
5-(4-butyl-2,3-difluorophenyl)-2-[2-(2,3-difluoro-4-propylphenyl)ethynyl]pyridine
CID 58141040
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one (CID 122561917) is 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one is CCCCCc1ccc(-c2cnc(=O)[nH]c2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one?
The InChIKey is PQFZZLZTMQWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-2-3-4-5-10-6-7-12(14(17)13(10)16)11-8-18-15(20)19-9-11/h6-9H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one?
5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one has a molecular weight of 278.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 122561917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).