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

C19H20N6O3 — CID 4562131

IUPAC4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C19H20N6O3/c1-2-28-15-10-8-14(9-11-15)22-19-23-17(20)16(25(26)27)18(24-19)21-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H4,20,21,22,23,24)
InChIKeyCQTGQCGDQYULOO-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.72
Rot. Bonds8

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

4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4562131) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID4562131
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C19H20N6O3/c1-2-28-15-10-8-14(9-11-15)22-19-23-17(20)16(25(26)27)18(24-19)21-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H4,20,21,22,23,24)
InChIKeyCQTGQCGDQYULOO-UHFFFAOYSA-N
XLogP3.72
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.72
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-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 4562131) is 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is CQTGQCGDQYULOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-2-28-15-10-8-14(9-11-15)22-19-23-17(20)16(25(26)27)18(24-19)21-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H4,20,21,22,23,24).
What are the key properties of 4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 380.41 g/mol, XLogP of 3.72, 8 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-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4562131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).