6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one

C22H25N3O — CID 167440247

IUPAC6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
SMILESCCCCCNCc1ccc(-c2cc(-c3ccccc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C22H25N3O/c1-2-3-7-14-23-16-17-10-12-19(13-11-17)21-15-20(24-22(26)25-21)18-8-5-4-6-9-18/h4-6,8-13,15,23H,2-3,7,14,16H2,1H3,(H,24,25,26)
InChIKeyLANLHLZPUCLVLB-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.38
Rot. Bonds8

About 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one

6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one (PubChem CID 167440247) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
PubChem CID167440247
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
SMILESCCCCCNCc1ccc(-c2cc(-c3ccccc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C22H25N3O/c1-2-3-7-14-23-16-17-10-12-19(13-11-17)21-15-20(24-22(26)25-21)18-8-5-4-6-9-18/h4-6,8-13,15,23H,2-3,7,14,16H2,1H3,(H,24,25,26)
InChIKeyLANLHLZPUCLVLB-UHFFFAOYSA-N
XLogP4.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
The IUPAC name of 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one (CID 167440247) is 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
The canonical SMILES for 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one is CCCCCNCc1ccc(-c2cc(-c3ccccc3)nc(=O)[nH]2)cc1.
What is the InChIKey of 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
The InChIKey is LANLHLZPUCLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-2-3-7-14-23-16-17-10-12-19(13-11-17)21-15-20(24-22(26)25-21)18-8-5-4-6-9-18/h4-6,8-13,15,23H,2-3,7,14,16H2,1H3,(H,24,25,26).
What are the key properties of 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one has a molecular weight of 347.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(pentylamino)methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one is sourced from PubChem (CID 167440247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).