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

C19H20N6O3 — CID 3367573

IUPAC4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O3/c1-3-28-15-11-9-13(10-12-15)21-18-16(25(26)27)17(20)22-19(23-18)24(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H3,20,21,22,23)
InChIKeyUMSGJWQNNWEGMI-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.88
Rot. Bonds7

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

4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3367573) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3367573
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O3/c1-3-28-15-11-9-13(10-12-15)21-18-16(25(26)27)17(20)22-19(23-18)24(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H3,20,21,22,23)
InChIKeyUMSGJWQNNWEGMI-UHFFFAOYSA-N
XLogP3.88
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.88
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-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (CID 3367573) is 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is UMSGJWQNNWEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-3-28-15-11-9-13(10-12-15)21-18-16(25(26)27)17(20)22-19(23-18)24(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H3,20,21,22,23).
What are the key properties of 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 380.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-ethoxyphenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3367573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).