5-nitropyrimidine-2,4,6-triamine

C4H6N6O2 — CID 3119580

IUPAC5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(N)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C4H6N6O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
InChIKeyIFMCROIMZMUGRF-UHFFFAOYSA-N
MW170.13 g/mol
LogP-0.87
Rot. Bonds1

About 5-nitropyrimidine-2,4,6-triamine

5-nitropyrimidine-2,4,6-triamine (PubChem CID 3119580) has the molecular formula C4H6N6O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-nitropyrimidine-2,4,6-triamine
PubChem CID3119580
Molecular FormulaC4H6N6O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(N)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C4H6N6O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
InChIKeyIFMCROIMZMUGRF-UHFFFAOYSA-N
XLogP-0.87
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-0.87
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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Related Compounds

tetra-Aminopyrimidine
CID 70487
5-Nitroso-2,4,6-pyrimidinetriamine
CID 70504
4,6-Diamino-5-nitropyrimidine
CID 231144
N4,N4,N6,N6-tetramethyl-5-nitro-4,6-pyrimidinediamine
CID 2822931
5-Nitroso-4,6-pyrimidinediamine
CID 259752
2,4,6-Trichloro-5-nitropyrimidine
CID 4297843
4-Pyrimidinamine, 6-chloro-5-nitro-
CID 101229
4,6-Dichloro-5-nitropyrimidin-2-amine
CID 20072989
N4,N6-dimethyl-5-nitropyrimidine-4,6-diamine
CID 248824
4-N,4-N,6-N-trimethyl-5-nitropyrimidine-4,6-diamine
CID 318044
N~4~-Methyl-5-nitropyrimidine-4,6-diamine
CID 344376
2,4-Diamino-6-methyl-5-nitropyrimidine
CID 252210

Frequently Asked Questions

What is the IUPAC name of 5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 5-nitropyrimidine-2,4,6-triamine (CID 3119580) is 5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 5-nitropyrimidine-2,4,6-triamine is Nc1nc(N)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of 5-nitropyrimidine-2,4,6-triamine?
The InChIKey is IFMCROIMZMUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N6O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H6,5,6,7,8,9).
What are the key properties of 5-nitropyrimidine-2,4,6-triamine?
5-nitropyrimidine-2,4,6-triamine has a molecular weight of 170.13 g/mol, XLogP of -0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3119580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).