6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

C15H9Cl2FN6O2 — CID 22531226

IUPAC6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C15H9Cl2FN6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-9-2-3-11(18)10(17)5-9/h1-7H,(H2,19,20,21,22,23)
InChIKeyJEUSNTGOECTKFK-UHFFFAOYSA-N
MW395.18 g/mol
LogP4.71
Rot. Bonds5

About 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531226) has the molecular formula C15H9Cl2FN6O2 and a molecular weight of 395.18 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531226
Molecular FormulaC15H9Cl2FN6O2
Molecular Weight395.18 g/mol
Exact Mass394.01
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C15H9Cl2FN6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-9-2-3-11(18)10(17)5-9/h1-7H,(H2,19,20,21,22,23)
InChIKeyJEUSNTGOECTKFK-UHFFFAOYSA-N
XLogP4.71
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 22531226) is 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1ccc(Cl)cn1.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JEUSNTGOECTKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-9-2-3-11(18)10(17)5-9/h1-7H,(H2,19,20,21,22,23).
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 395.18 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).