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

C12H14N6O2 — CID 3657058

IUPAC2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(NCc2ccccc2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2/c1-14-11-9(18(19)20)10(13)16-12(17-11)15-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,13,14,15,16,17)
InChIKeySNHPAQAPIXUXSI-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.62
Rot. Bonds5

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

2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3657058) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID3657058
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(NCc2ccccc2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2/c1-14-11-9(18(19)20)10(13)16-12(17-11)15-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,13,14,15,16,17)
InChIKeySNHPAQAPIXUXSI-UHFFFAOYSA-N
XLogP1.62
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.62
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 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine (CID 3657058) is 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine is CNc1nc(NCc2ccccc2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is SNHPAQAPIXUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-14-11-9(18(19)20)10(13)16-12(17-11)15-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,13,14,15,16,17).
What are the key properties of 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 274.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-methyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3657058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).