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

C18H11Cl2FN4O2 — CID 110525875

IUPACN-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H11Cl2FN4O2/c19-13-3-1-2-11(16(13)20)9-22-25-17(26)15-8-14(23-18(27)24-15)10-4-6-12(21)7-5-10/h1-9H,(H,25,26)(H,23,24,27)/b22-9+
InChIKeyRAANVLVAMHFKRS-LSFURLLWSA-N
MW405.22 g/mol
LogP3.65
Rot. Bonds4

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

N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 110525875) has the molecular formula C18H11Cl2FN4O2 and a molecular weight of 405.22 g/mol. Its IUPAC name is N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID110525875
Molecular FormulaC18H11Cl2FN4O2
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC NameN-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H11Cl2FN4O2/c19-13-3-1-2-11(16(13)20)9-22-25-17(26)15-8-14(23-18(27)24-15)10-4-6-12(21)7-5-10/h1-9H,(H,25,26)(H,23,24,27)/b22-9+
InChIKeyRAANVLVAMHFKRS-LSFURLLWSA-N
XLogP3.65
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide (CID 110525875) is N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide is O=C(N/N=C/c1cccc(Cl)c1Cl)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1.
What is the InChIKey of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is RAANVLVAMHFKRS-LSFURLLWSA-N. The full InChI is InChI=1S/C18H11Cl2FN4O2/c19-13-3-1-2-11(16(13)20)9-22-25-17(26)15-8-14(23-18(27)24-15)10-4-6-12(21)7-5-10/h1-9H,(H,25,26)(H,23,24,27)/b22-9+.
What are the key properties of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 405.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-(4-fluorophenyl)-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).