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

C16H9ClF3N5O2 — CID 22537882

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9ClF3N5O2/c17-10-5-8(1-3-11(10)18)23-15-14(25(26)27)16(22-7-21-15)24-9-2-4-12(19)13(20)6-9/h1-7H,(H2,21,22,23,24)
InChIKeyLVAGBDWXLHHEHG-UHFFFAOYSA-N
MW395.73 g/mol
LogP4.94
Rot. Bonds5

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

4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22537882) has the molecular formula C16H9ClF3N5O2 and a molecular weight of 395.73 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22537882
Molecular FormulaC16H9ClF3N5O2
Molecular Weight395.73 g/mol
Exact Mass395.04
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9ClF3N5O2/c17-10-5-8(1-3-11(10)18)23-15-14(25(26)27)16(22-7-21-15)24-9-2-4-12(19)13(20)6-9/h1-7H,(H2,21,22,23,24)
InChIKeyLVAGBDWXLHHEHG-UHFFFAOYSA-N
XLogP4.94
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
6-N-(3,4-difluorophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487631
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22537882) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is LVAGBDWXLHHEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O2/c17-10-5-8(1-3-11(10)18)23-15-14(25(26)27)16(22-7-21-15)24-9-2-4-12(19)13(20)6-9/h1-7H,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 395.73 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22537882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).