2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol

C10H16N6O3 — CID 52907502

IUPAC2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol
SMILESNc1nc(N2CCN(CCO)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O3/c11-9-8(16(18)19)7-12-10(13-9)15-3-1-14(2-4-15)5-6-17/h7,17H,1-6H2,(H2,11,12,13)
InChIKeyVVRHNDNQLWAHKF-UHFFFAOYSA-N
MW268.28 g/mol
LogP-0.92
Rot. Bonds4

About 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol

2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol (PubChem CID 52907502) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol
PubChem CID52907502
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC Name2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol
SMILESNc1nc(N2CCN(CCO)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O3/c11-9-8(16(18)19)7-12-10(13-9)15-3-1-14(2-4-15)5-6-17/h7,17H,1-6H2,(H2,11,12,13)
InChIKeyVVRHNDNQLWAHKF-UHFFFAOYSA-N
XLogP-0.92
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol 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 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol (CID 52907502) is 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol is Nc1nc(N2CCN(CCO)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol?
The InChIKey is VVRHNDNQLWAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O3/c11-9-8(16(18)19)7-12-10(13-9)15-3-1-14(2-4-15)5-6-17/h7,17H,1-6H2,(H2,11,12,13).
What are the key properties of 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol?
2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol has a molecular weight of 268.28 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-5-nitropyrimidin-2-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 52907502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).