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

C19H20N6O2 — CID 3452717

IUPAC2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O2/c1-11-4-7-14(8-5-11)21-18-16(25(26)27)17(20)23-19(24-18)22-15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H4,20,21,22,23,24)
InChIKeyBZOGYLRBOXPKSQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.38
Rot. Bonds5

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

2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3452717) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3452717
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O2/c1-11-4-7-14(8-5-11)21-18-16(25(26)27)17(20)23-19(24-18)22-15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H4,20,21,22,23,24)
InChIKeyBZOGYLRBOXPKSQ-UHFFFAOYSA-N
XLogP4.38
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3799137
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
2-N-(3,4-dimethylphenyl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7584196
4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 7463613
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3452717) is 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is BZOGYLRBOXPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-11-4-7-14(8-5-11)21-18-16(25(26)27)17(20)23-19(24-18)22-15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H4,20,21,22,23,24).
What are the key properties of 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 364.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3452717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).