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

C17H12Cl3N5O2 — CID 23485280

IUPAC6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H12Cl3N5O2/c1-9-5-6-10(7-12(9)19)23-16-15(25(26)27)17(22-8-21-16)24-13-4-2-3-11(18)14(13)20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyGYQUKGKPVABZEY-UHFFFAOYSA-N
MW424.68 g/mol
LogP6.14
Rot. Bonds5

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

6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485280) has the molecular formula C17H12Cl3N5O2 and a molecular weight of 424.68 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485280
Molecular FormulaC17H12Cl3N5O2
Molecular Weight424.68 g/mol
Exact Mass423.01
IUPAC Name6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H12Cl3N5O2/c1-9-5-6-10(7-12(9)19)23-16-15(25(26)27)17(22-8-21-16)24-13-4-2-3-11(18)14(13)20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyGYQUKGKPVABZEY-UHFFFAOYSA-N
XLogP6.14
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 56.14
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-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23485264
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
4-[[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527799
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-(3-chloro-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478884
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23485280) is 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GYQUKGKPVABZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N5O2/c1-9-5-6-10(7-12(9)19)23-16-15(25(26)27)17(22-8-21-16)24-13-4-2-3-11(18)14(13)20/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 424.68 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).