2-aminopyrimidine-5-carbaldehyde;hydrate

C5H7N3O2 — CID 71464028

IUPAC2-aminopyrimidine-5-carbaldehyde;hydrate
SMILESNc1ncc(C=O)cn1.O
InChIInChI=1S/C5H5N3O.H2O/c6-5-7-1-4(3-9)2-8-5;/h1-3H,(H2,6,7,8);1H2
InChIKeyPHVPVNJOQMPONA-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.95
Rot. Bonds1

About 2-aminopyrimidine-5-carbaldehyde;hydrate

2-aminopyrimidine-5-carbaldehyde;hydrate (PubChem CID 71464028) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-aminopyrimidine-5-carbaldehyde;hydrate.

Molecular Properties

Compound Name2-aminopyrimidine-5-carbaldehyde;hydrate
PubChem CID71464028
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name2-aminopyrimidine-5-carbaldehyde;hydrate
SMILESNc1ncc(C=O)cn1.O
InChIInChI=1S/C5H5N3O.H2O/c6-5-7-1-4(3-9)2-8-5;/h1-3H,(H2,6,7,8);1H2
InChIKeyPHVPVNJOQMPONA-UHFFFAOYSA-N
XLogP-0.95
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyrimidine-5-carbaldehyde;hydrate?
The IUPAC name of 2-aminopyrimidine-5-carbaldehyde;hydrate (CID 71464028) is 2-aminopyrimidine-5-carbaldehyde;hydrate.
What is the SMILES notation for 2-aminopyrimidine-5-carbaldehyde;hydrate?
The canonical SMILES for 2-aminopyrimidine-5-carbaldehyde;hydrate is Nc1ncc(C=O)cn1.O.
What is the InChIKey of 2-aminopyrimidine-5-carbaldehyde;hydrate?
The InChIKey is PHVPVNJOQMPONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O.H2O/c6-5-7-1-4(3-9)2-8-5;/h1-3H,(H2,6,7,8);1H2.
What are the key properties of 2-aminopyrimidine-5-carbaldehyde;hydrate?
2-aminopyrimidine-5-carbaldehyde;hydrate has a molecular weight of 141.13 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrimidine-5-carbaldehyde;hydrate is sourced from PubChem (CID 71464028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).