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

C22H21FN4O2 — CID 110525870

IUPACN-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C22H21FN4O2/c1-22(2,3)16-8-4-14(5-9-16)13-24-27-20(28)19-12-18(25-21(29)26-19)15-6-10-17(23)11-7-15/h4-13H,1-3H3,(H,27,28)(H,25,26,29)/b24-13+
InChIKeyKIJZGAMJCVGQQM-ZMOGYAJESA-N
MW392.43 g/mol
LogP3.64
Rot. Bonds4

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

N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 110525870) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID110525870
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C22H21FN4O2/c1-22(2,3)16-8-4-14(5-9-16)13-24-27-20(28)19-12-18(25-21(29)26-19)15-6-10-17(23)11-7-15/h4-13H,1-3H3,(H,27,28)(H,25,26,29)/b24-13+
InChIKeyKIJZGAMJCVGQQM-ZMOGYAJESA-N
XLogP3.64
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-N-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525871
4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525809
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525792
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525875
N-[(E)-(2-fluorophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525467
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525561
4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525841
4-(4-fluorophenyl)-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525790
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 136874839

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide (CID 110525870) is N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide is CC(C)(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)cc1.
What is the InChIKey of N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is KIJZGAMJCVGQQM-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-22(2,3)16-8-4-14(5-9-16)13-24-27-20(28)19-12-18(25-21(29)26-19)15-6-10-17(23)11-7-15/h4-13H,1-3H3,(H,27,28)(H,25,26,29)/b24-13+.
What are the key properties of N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).