5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

C13H16N6O2 — CID 118709280

IUPAC5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESCc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1
InChIInChI=1S/C13H16N6O2/c1-7-2-4-8(5-3-7)9(6-19(20)21)10-11(14)17-13(16)18-12(10)15/h2-5,9H,6H2,1H3,(H6,14,15,16,17,18)
InChIKeyCJBUAFVYYGEUPU-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.94
Rot. Bonds4

About 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (PubChem CID 118709280) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
PubChem CID118709280
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESCc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1
InChIInChI=1S/C13H16N6O2/c1-7-2-4-8(5-3-7)9(6-19(20)21)10-11(14)17-13(16)18-12(10)15/h2-5,9H,6H2,1H3,(H6,14,15,16,17,18)
InChIKeyCJBUAFVYYGEUPU-UHFFFAOYSA-N
XLogP0.94
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.94
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 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (CID 118709280) is 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is Cc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The InChIKey is CJBUAFVYYGEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-7-2-4-8(5-3-7)9(6-19(20)21)10-11(14)17-13(16)18-12(10)15/h2-5,9H,6H2,1H3,(H6,14,15,16,17,18).
What are the key properties of 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine has a molecular weight of 288.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 118709280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).