4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide

C25H27FN4O3 — CID 110525841

IUPAC4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCCCCCCCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1
InChIInChI=1S/C25H27FN4O3/c1-2-3-4-5-8-15-33-23-10-7-6-9-19(23)17-27-30-24(31)22-16-21(28-25(32)29-22)18-11-13-20(26)14-12-18/h6-7,9-14,16-17H,2-5,8,15H2,1H3,(H,30,31)(H,28,29,32)/b27-17+
InChIKeyPDSZLXSAWFAUNE-WPWMEQJKSA-N
MW450.51 g/mol
LogP4.69
Rot. Bonds11

About 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide

4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 110525841) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID110525841
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCCCCCCCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1
InChIInChI=1S/C25H27FN4O3/c1-2-3-4-5-8-15-33-23-10-7-6-9-19(23)17-27-30-24(31)22-16-21(28-25(32)29-22)18-11-13-20(26)14-12-18/h6-7,9-14,16-17H,2-5,8,15H2,1H3,(H,30,31)(H,28,29,32)/b27-17+
InChIKeyPDSZLXSAWFAUNE-WPWMEQJKSA-N
XLogP4.69
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525790
4-(4-fluorophenyl)-N-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525871
N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525482
N-[(2-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128539
4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525792
N-[(E)-(2-fluorophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525467
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525875
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890693
N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525870
4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525809
3-(4-chlorophenyl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5457432

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide (CID 110525841) is 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide is CCCCCCCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is PDSZLXSAWFAUNE-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-2-3-4-5-8-15-33-23-10-7-6-9-19(23)17-27-30-24(31)22-16-21(28-25(32)29-22)18-11-13-20(26)14-12-18/h6-7,9-14,16-17H,2-5,8,15H2,1H3,(H,30,31)(H,28,29,32)/b27-17+.
What are the key properties of 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).