N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide

C22H22N4O4 — CID 110525482

IUPACN-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESCCCOc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc(=O)[nH]2)cccc1OC
InChIInChI=1S/C22H22N4O4/c1-3-12-30-20-16(10-7-11-19(20)29-2)14-23-26-21(27)18-13-17(24-22(28)25-18)15-8-5-4-6-9-15/h4-11,13-14H,3,12H2,1-2H3,(H,26,27)(H,24,25,28)/b23-14+
InChIKeyVEBNVZREPMJXDV-OEAKJJBVSA-N
MW406.44 g/mol
LogP3.00
Rot. Bonds8

About N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide

N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (PubChem CID 110525482) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
PubChem CID110525482
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
SMILESCCCOc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc(=O)[nH]2)cccc1OC
InChIInChI=1S/C22H22N4O4/c1-3-12-30-20-16(10-7-11-19(20)29-2)14-23-26-21(27)18-13-17(24-22(28)25-18)15-8-5-4-6-9-15/h4-11,13-14H,3,12H2,1-2H3,(H,26,27)(H,24,25,28)/b23-14+
InChIKeyVEBNVZREPMJXDV-OEAKJJBVSA-N
XLogP3.00
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525841
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 136874839
2-methoxy-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]benzamide
CID 110505829
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525558
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)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525461
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-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525489
N-[(3-methoxy-2-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577257
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525561

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide (CID 110525482) is N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is CCCOc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc(=O)[nH]2)cccc1OC.
What is the InChIKey of N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
The InChIKey is VEBNVZREPMJXDV-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-12-30-20-16(10-7-11-19(20)29-2)14-23-26-21(27)18-13-17(24-22(28)25-18)15-8-5-4-6-9-15/h4-11,13-14H,3,12H2,1-2H3,(H,26,27)(H,24,25,28)/b23-14+.
What are the key properties of N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide?
N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).