4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine

C15H20N6O4 — CID 3937798

IUPAC4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIInChI=1S/C15H20N6O4/c1-24-9-5-8-17-15-19-13(16)12(21(22)23)14(20-15)18-10-6-3-4-7-11(10)25-2/h3-4,6-7H,5,8-9H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyNPBWOKBRRUWKFY-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.17
Rot. Bonds9

About 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3937798) has the molecular formula C15H20N6O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3937798
Molecular FormulaC15H20N6O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIInChI=1S/C15H20N6O4/c1-24-9-5-8-17-15-19-13(16)12(21(22)23)14(20-15)18-10-6-3-4-7-11(10)25-2/h3-4,6-7H,5,8-9H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyNPBWOKBRRUWKFY-UHFFFAOYSA-N
XLogP2.17
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine (CID 3937798) is 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine is COCCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1.
What is the InChIKey of 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is NPBWOKBRRUWKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4/c1-24-9-5-8-17-15-19-13(16)12(21(22)23)14(20-15)18-10-6-3-4-7-11(10)25-2/h3-4,6-7H,5,8-9H2,1-2H3,(H4,16,17,18,19,20).
What are the key properties of 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 348.36 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3937798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).