5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine

C13H14N6O4 — CID 155127183

IUPAC5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc3c(c2)OCO3)c(N)n1
InChIInChI=1S/C13H14N6O4/c14-11-10(12(15)18-13(16)17-11)7(4-19(20)21)6-1-2-8-9(3-6)23-5-22-8/h1-3,7H,4-5H2,(H6,14,15,16,17,18)
InChIKeySJCFAWLLSBCCQN-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.36
Rot. Bonds4

About 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine

5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine (PubChem CID 155127183) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
PubChem CID155127183
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc3c(c2)OCO3)c(N)n1
InChIInChI=1S/C13H14N6O4/c14-11-10(12(15)18-13(16)17-11)7(4-19(20)21)6-1-2-8-9(3-6)23-5-22-8/h1-3,7H,4-5H2,(H6,14,15,16,17,18)
InChIKeySJCFAWLLSBCCQN-UHFFFAOYSA-N
XLogP0.36
TPSA165.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-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

5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
CID 135489101
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
CID 18995604
2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-methyl-3-oxooct-6-enoic acid
CID 174341809
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine (CID 155127183) is 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc3c(c2)OCO3)c(N)n1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The InChIKey is SJCFAWLLSBCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c14-11-10(12(15)18-13(16)17-11)7(4-19(20)21)6-1-2-8-9(3-6)23-5-22-8/h1-3,7H,4-5H2,(H6,14,15,16,17,18).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine has a molecular weight of 318.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 155127183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).