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

C18H18N6O3 — CID 3318525

IUPAC4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H18N6O3/c1-27-14-9-7-13(8-10-14)21-18-22-16(19)15(24(25)26)17(23-18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H4,19,20,21,22,23)
InChIKeyTVKQCJOSXUESNX-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.33
Rot. Bonds7

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

4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3318525) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3318525
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H18N6O3/c1-27-14-9-7-13(8-10-14)21-18-22-16(19)15(24(25)26)17(23-18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H4,19,20,21,22,23)
InChIKeyTVKQCJOSXUESNX-UHFFFAOYSA-N
XLogP3.33
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3318525) is 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is TVKQCJOSXUESNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-27-14-9-7-13(8-10-14)21-18-22-16(19)15(24(25)26)17(23-18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H4,19,20,21,22,23).
What are the key properties of 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 366.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3318525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).