4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine

C13H16N6O2 — CID 3800987

IUPAC4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine
SMILESCN(C)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C13H16N6O2/c1-18(2)13-16-11(14)10(19(20)21)12(17-13)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyXQOROTLNRPWWEL-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.65
Rot. Bonds5

About 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine

4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3800987) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID3800987
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine
SMILESCN(C)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C13H16N6O2/c1-18(2)13-16-11(14)10(19(20)21)12(17-13)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyXQOROTLNRPWWEL-UHFFFAOYSA-N
XLogP1.65
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
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-N-dimethyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine (CID 3800987) is 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine is CN(C)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is XQOROTLNRPWWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-18(2)13-16-11(14)10(19(20)21)12(17-13)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine?
4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 288.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N,2-N-dimethyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3800987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).