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

C20H21N5O2 — CID 23479415

IUPAC6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O2/c1-12-8-13(2)10-16(9-12)23-19-18(25(26)27)20(22-11-21-19)24-17-7-5-6-14(3)15(17)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeyLYADVNVCUYAUOX-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.11
Rot. Bonds5

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

6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23479415) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23479415
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O2/c1-12-8-13(2)10-16(9-12)23-19-18(25(26)27)20(22-11-21-19)24-17-7-5-6-14(3)15(17)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeyLYADVNVCUYAUOX-UHFFFAOYSA-N
XLogP5.11
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.11
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-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486502
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23495249
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23479415) is 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cc(C)cc(Nc2ncnc(Nc3cccc(C)c3C)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is LYADVNVCUYAUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-8-13(2)10-16(9-12)23-19-18(25(26)27)20(22-11-21-19)24-17-7-5-6-14(3)15(17)4/h5-11H,1-4H3,(H2,21,22,23,24).
What are the key properties of 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).