2,6-diamino-5-nitropyrimidine-4-carbaldehyde

C5H5N5O3 — CID 174529766

IUPAC2,6-diamino-5-nitropyrimidine-4-carbaldehyde
SMILESNc1nc(N)c([N+](=O)[O-])c(C=O)n1
InChIInChI=1S/C5H5N5O3/c6-4-3(10(12)13)2(1-11)8-5(7)9-4/h1H,(H4,6,7,8,9)
InChIKeyUBVLKYVZYODFCQ-UHFFFAOYSA-N
MW183.13 g/mol
LogP-0.64
Rot. Bonds2

About 2,6-diamino-5-nitropyrimidine-4-carbaldehyde

2,6-diamino-5-nitropyrimidine-4-carbaldehyde (PubChem CID 174529766) has the molecular formula C5H5N5O3 and a molecular weight of 183.13 g/mol. Its IUPAC name is 2,6-diamino-5-nitropyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2,6-diamino-5-nitropyrimidine-4-carbaldehyde
PubChem CID174529766
Molecular FormulaC5H5N5O3
Molecular Weight183.13 g/mol
Exact Mass183.04
IUPAC Name2,6-diamino-5-nitropyrimidine-4-carbaldehyde
SMILESNc1nc(N)c([N+](=O)[O-])c(C=O)n1
InChIInChI=1S/C5H5N5O3/c6-4-3(10(12)13)2(1-11)8-5(7)9-4/h1H,(H4,6,7,8,9)
InChIKeyUBVLKYVZYODFCQ-UHFFFAOYSA-N
XLogP-0.64
TPSA138.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2,6-diamino-5-nitropyrimidine-4-carbaldehyde?
The IUPAC name of 2,6-diamino-5-nitropyrimidine-4-carbaldehyde (CID 174529766) is 2,6-diamino-5-nitropyrimidine-4-carbaldehyde.
What is the SMILES notation for 2,6-diamino-5-nitropyrimidine-4-carbaldehyde?
The canonical SMILES for 2,6-diamino-5-nitropyrimidine-4-carbaldehyde is Nc1nc(N)c([N+](=O)[O-])c(C=O)n1.
What is the InChIKey of 2,6-diamino-5-nitropyrimidine-4-carbaldehyde?
The InChIKey is UBVLKYVZYODFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O3/c6-4-3(10(12)13)2(1-11)8-5(7)9-4/h1H,(H4,6,7,8,9).
What are the key properties of 2,6-diamino-5-nitropyrimidine-4-carbaldehyde?
2,6-diamino-5-nitropyrimidine-4-carbaldehyde has a molecular weight of 183.13 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-nitropyrimidine-4-carbaldehyde is sourced from PubChem (CID 174529766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).