2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine

C15H20N6O2 — CID 3520492

IUPAC2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1
InChIInChI=1S/C15H20N6O2/c1-10(2)8-9-17-15-19-13(16)12(21(22)23)14(20-15)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyJKVGWZAIRBQROR-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.17
Rot. Bonds7

About 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine

2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3520492) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3520492
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1
InChIInChI=1S/C15H20N6O2/c1-10(2)8-9-17-15-19-13(16)12(21(22)23)14(20-15)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyJKVGWZAIRBQROR-UHFFFAOYSA-N
XLogP3.17
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-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

Related Compounds

2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 7463613
2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 7509765
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine (CID 3520492) is 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine is CC(C)CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1.
What is the InChIKey of 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is JKVGWZAIRBQROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-10(2)8-9-17-15-19-13(16)12(21(22)23)14(20-15)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H4,16,17,18,19,20).
What are the key properties of 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 316.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3520492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).