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

C22H22N4O3 — CID 110525561

IUPACN-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESCC(C)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C22H22N4O3/c1-15(2)14-29-18-10-8-16(9-11-18)13-23-26-21(27)20-12-19(24-22(28)25-20)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,26,27)(H,24,25,28)/b23-13+
InChIKeyBRLHAWZHQGENJJ-YDZHTSKRSA-N
MW390.44 g/mol
LogP3.24
Rot. Bonds7

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

N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (PubChem CID 110525561) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
PubChem CID110525561
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESCC(C)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C22H22N4O3/c1-15(2)14-29-18-10-8-16(9-11-18)13-23-26-21(27)20-12-19(24-22(28)25-20)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,26,27)(H,24,25,28)/b23-13+
InChIKeyBRLHAWZHQGENJJ-YDZHTSKRSA-N
XLogP3.24
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525489
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 136874839
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525461
4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525809
N-[(E)-(2-fluorophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525467
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
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-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525792
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 6889139
N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525482
2-(2-hydroxyphenyl)-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781320

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (CID 110525561) is N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is CC(C)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc(=O)[nH]2)cc1.
What is the InChIKey of N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The InChIKey is BRLHAWZHQGENJJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15(2)14-29-18-10-8-16(9-11-18)13-23-26-21(27)20-12-19(24-22(28)25-20)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,26,27)(H,24,25,28)/b23-13+.
What are the key properties of N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).