2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol

C9H11N5O2 — CID 154678217

IUPAC2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol
SMILESNc1ncnc(-c2cn[nH]c2)c1CC(O)O
InChIInChI=1S/C9H11N5O2/c10-9-6(1-7(15)16)8(11-4-12-9)5-2-13-14-3-5/h2-4,7,15-16H,1H2,(H,13,14)(H2,10,11,12)
InChIKeyGDHSBIURCQNUFB-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.70
Rot. Bonds3

About 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol

2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol (PubChem CID 154678217) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol
PubChem CID154678217
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol
SMILESNc1ncnc(-c2cn[nH]c2)c1CC(O)O
InChIInChI=1S/C9H11N5O2/c10-9-6(1-7(15)16)8(11-4-12-9)5-2-13-14-3-5/h2-4,7,15-16H,1H2,(H,13,14)(H2,10,11,12)
InChIKeyGDHSBIURCQNUFB-UHFFFAOYSA-N
XLogP-0.70
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol?
The IUPAC name of 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol (CID 154678217) is 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol?
The canonical SMILES for 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol is Nc1ncnc(-c2cn[nH]c2)c1CC(O)O.
What is the InChIKey of 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol?
The InChIKey is GDHSBIURCQNUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c10-9-6(1-7(15)16)8(11-4-12-9)5-2-13-14-3-5/h2-4,7,15-16H,1H2,(H,13,14)(H2,10,11,12).
What are the key properties of 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol?
2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol has a molecular weight of 221.22 g/mol, XLogP of -0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(1H-pyrazol-4-yl)pyrimidin-5-yl]ethane-1,1-diol is sourced from PubChem (CID 154678217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).