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

C16H10Cl2FN5O2 — CID 23485511

IUPAC4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)cc2)ncnc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FN5O2/c17-12-6-5-11(7-13(12)18)23-16-14(24(25)26)15(20-8-21-16)22-10-3-1-9(19)2-4-10/h1-8H,(H2,20,21,22,23)
InChIKeyXRYWBEGNMBLXAJ-UHFFFAOYSA-N
MW394.19 g/mol
LogP5.32
Rot. Bonds5

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

4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485511) has the molecular formula C16H10Cl2FN5O2 and a molecular weight of 394.19 g/mol. Its IUPAC name is 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485511
Molecular FormulaC16H10Cl2FN5O2
Molecular Weight394.19 g/mol
Exact Mass393.02
IUPAC Name4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(F)cc2)ncnc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2FN5O2/c17-12-6-5-11(7-13(12)18)23-16-14(24(25)26)15(20-8-21-16)22-10-3-1-9(19)2-4-10/h1-8H,(H2,20,21,22,23)
InChIKeyXRYWBEGNMBLXAJ-UHFFFAOYSA-N
XLogP5.32
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.19
LogP ≤ 55.32
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

4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23485511) is 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(F)cc2)ncnc1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is XRYWBEGNMBLXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FN5O2/c17-12-6-5-11(7-13(12)18)23-16-14(24(25)26)15(20-8-21-16)22-10-3-1-9(19)2-4-10/h1-8H,(H2,20,21,22,23).
What are the key properties of 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 394.19 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).