4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine

C17H13Cl2N5O2 — CID 22530903

IUPAC4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H13Cl2N5O2/c1-10-5-2-3-7-12(10)22-16-15(24(25)26)17(21-9-20-16)23-13-8-4-6-11(18)14(13)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyIIUVTOLGLFMPRZ-UHFFFAOYSA-N
MW390.23 g/mol
LogP5.49
Rot. Bonds5

About 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22530903) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22530903
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H13Cl2N5O2/c1-10-5-2-3-7-12(10)22-16-15(24(25)26)17(21-9-20-16)23-13-8-4-6-11(18)14(13)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyIIUVTOLGLFMPRZ-UHFFFAOYSA-N
XLogP5.49
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 55.49
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-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530998
N-(2,3-dichlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22530963
4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23987495
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 22530903) is 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccccc1Nc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IIUVTOLGLFMPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c1-10-5-2-3-7-12(10)22-16-15(24(25)26)17(21-9-20-16)23-13-8-4-6-11(18)14(13)19/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 390.23 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22530903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).