4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine

C18H18N6O3 — CID 4656900

IUPAC4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22)
InChIKeyLRQRJQKPPPSNBI-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.49
Rot. Bonds6

About 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine

4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 4656900) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID4656900
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22)
InChIKeyLRQRJQKPPPSNBI-UHFFFAOYSA-N
XLogP3.49
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (CID 4656900) is 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is COc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is LRQRJQKPPPSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 366.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 4656900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).