2H-pyrimidine-1,4,5-triamine

C4H9N5 — CID 70378548

IUPAC2H-pyrimidine-1,4,5-triamine
SMILESNC1=CN(N)CN=C1N
InChIInChI=1S/C4H9N5/c5-3-1-9(7)2-8-4(3)6/h1H,2,5,7H2,(H2,6,8)
InChIKeyCXQSMSVQRTXGRB-UHFFFAOYSA-N
MW127.15 g/mol
LogP-1.71
Rot. Bonds

About 2H-pyrimidine-1,4,5-triamine

2H-pyrimidine-1,4,5-triamine (PubChem CID 70378548) has the molecular formula C4H9N5 and a molecular weight of 127.15 g/mol. Its IUPAC name is 2H-pyrimidine-1,4,5-triamine.

Molecular Properties

Compound Name2H-pyrimidine-1,4,5-triamine
PubChem CID70378548
Molecular FormulaC4H9N5
Molecular Weight127.15 g/mol
Exact Mass127.09
IUPAC Name2H-pyrimidine-1,4,5-triamine
SMILESNC1=CN(N)CN=C1N
InChIInChI=1S/C4H9N5/c5-3-1-9(7)2-8-4(3)6/h1H,2,5,7H2,(H2,6,8)
InChIKeyCXQSMSVQRTXGRB-UHFFFAOYSA-N
XLogP-1.71
TPSA93.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2H-pyrimidine-1,4,5-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2H-pyrimidine-1,4,5-triamine?
The IUPAC name of 2H-pyrimidine-1,4,5-triamine (CID 70378548) is 2H-pyrimidine-1,4,5-triamine.
What is the SMILES notation for 2H-pyrimidine-1,4,5-triamine?
The canonical SMILES for 2H-pyrimidine-1,4,5-triamine is NC1=CN(N)CN=C1N.
What is the InChIKey of 2H-pyrimidine-1,4,5-triamine?
The InChIKey is CXQSMSVQRTXGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N5/c5-3-1-9(7)2-8-4(3)6/h1H,2,5,7H2,(H2,6,8).
What are the key properties of 2H-pyrimidine-1,4,5-triamine?
2H-pyrimidine-1,4,5-triamine has a molecular weight of 127.15 g/mol, XLogP of -1.71, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrimidine-1,4,5-triamine is sourced from PubChem (CID 70378548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).