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

C15H20N6O2 — CID 4571991

IUPAC4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C15H20N6O2/c1-10(2)8-18-15-19-13(16)12(21(22)23)14(20-15)17-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyVSLKFMVROPFSLL-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.65
Rot. Bonds7

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

4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4571991) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID4571991
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C15H20N6O2/c1-10(2)8-18-15-19-13(16)12(21(22)23)14(20-15)17-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H4,16,17,18,19,20)
InChIKeyVSLKFMVROPFSLL-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine (CID 4571991) is 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine is CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is VSLKFMVROPFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-10(2)8-18-15-19-13(16)12(21(22)23)14(20-15)17-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H4,16,17,18,19,20).
What are the key properties of 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 316.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4571991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).