1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one

C24H26N2O2 — CID 58942453

IUPAC1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(C(=O)CC)c(O)c3)nc2)cc1
InChIInChI=1S/C24H26N2O2/c1-3-5-6-7-17-8-10-18(11-9-17)20-15-25-24(26-16-20)19-12-13-21(22(27)4-2)23(28)14-19/h8-16,28H,3-7H2,1-2H3
InChIKeySXIXEJDWFOSVIU-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.84
Rot. Bonds8

About 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one

1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one (PubChem CID 58942453) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one
PubChem CID58942453
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(C(=O)CC)c(O)c3)nc2)cc1
InChIInChI=1S/C24H26N2O2/c1-3-5-6-7-17-8-10-18(11-9-17)20-15-25-24(26-16-20)19-12-13-21(22(27)4-2)23(28)14-19/h8-16,28H,3-7H2,1-2H3
InChIKeySXIXEJDWFOSVIU-UHFFFAOYSA-N
XLogP5.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one (CID 58942453) is 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one is CCCCCc1ccc(-c2cnc(-c3ccc(C(=O)CC)c(O)c3)nc2)cc1.
What is the InChIKey of 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one?
The InChIKey is SXIXEJDWFOSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-3-5-6-7-17-8-10-18(11-9-17)20-15-25-24(26-16-20)19-12-13-21(22(27)4-2)23(28)14-19/h8-16,28H,3-7H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one?
1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one has a molecular weight of 374.48 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 58942453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).