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

C21H19FN4O3 — CID 110525792

IUPAC4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
SMILESCCCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H19FN4O3/c1-2-10-29-17-5-3-4-14(11-17)13-23-26-20(27)19-12-18(24-21(28)25-19)15-6-8-16(22)9-7-15/h3-9,11-13H,2,10H2,1H3,(H,26,27)(H,24,25,28)/b23-13+
InChIKeyRJWWJBXFUKKLGD-YDZHTSKRSA-N
MW394.41 g/mol
LogP3.13
Rot. Bonds7

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

4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide (PubChem CID 110525792) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
PubChem CID110525792
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
SMILESCCCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C21H19FN4O3/c1-2-10-29-17-5-3-4-14(11-17)13-23-26-20(27)19-12-18(24-21(28)25-19)15-6-8-16(22)9-7-15/h3-9,11-13H,2,10H2,1H3,(H,26,27)(H,24,25,28)/b23-13+
InChIKeyRJWWJBXFUKKLGD-YDZHTSKRSA-N
XLogP3.13
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.13
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

4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide
CID 110525809
4-(4-fluorophenyl)-N-[(E)-(2-heptoxyphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525841
N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525870
N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525482
4-(4-fluorophenyl)-N-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525871
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525875
4-(4-fluorophenyl)-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110525790
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525561
4-ethoxy-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 17246375
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
3-(4-fluorophenyl)-N-[(3-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 761754

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide (CID 110525792) is 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide is CCCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide?
The InChIKey is RJWWJBXFUKKLGD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-2-10-29-17-5-3-4-14(11-17)13-23-26-20(27)19-12-18(24-21(28)25-19)15-6-8-16(22)9-7-15/h3-9,11-13H,2,10H2,1H3,(H,26,27)(H,24,25,28)/b23-13+.
What are the key properties of 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide?
4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).