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

C18H18N6O2 — CID 3681577

IUPAC2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O2/c1-12-6-5-9-14(10-12)21-17-15(24(25)26)16(19)22-18(23-17)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H4,19,20,21,22,23)
InChIKeyKGLCPFFVJCWVTA-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.63
Rot. Bonds6

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

2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3681577) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3681577
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O2/c1-12-6-5-9-14(10-12)21-17-15(24(25)26)16(19)22-18(23-17)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H4,19,20,21,22,23)
InChIKeyKGLCPFFVJCWVTA-UHFFFAOYSA-N
XLogP3.63
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.63
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

4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461205
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
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3681577) is 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is Cc1cccc(Nc2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is KGLCPFFVJCWVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-12-6-5-9-14(10-12)21-17-15(24(25)26)16(19)22-18(23-17)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H4,19,20,21,22,23).
What are the key properties of 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 350.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3681577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).