dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium

C13H15N6O2+ — CID 123725394

IUPACdihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium
SMILESCn1ncc2cc(Nc3nccc([N+](C)(O)O)n3)ccc21
InChIInChI=1S/C13H15N6O2/c1-18-11-4-3-10(7-9(11)8-15-18)16-13-14-6-5-12(17-13)19(2,20)21/h3-8,20-21H,1-2H3,(H,14,16,17)/q+1
InChIKeyQVHZLDUPXRXDQH-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.82
Rot. Bonds3

About dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium

dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium (PubChem CID 123725394) has the molecular formula C13H15N6O2+ and a molecular weight of 287.30 g/mol. Its IUPAC name is dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium.

Molecular Properties

Compound Namedihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium
PubChem CID123725394
Molecular FormulaC13H15N6O2+
Molecular Weight287.30 g/mol
Exact Mass287.13
IUPAC Namedihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium
SMILESCn1ncc2cc(Nc3nccc([N+](C)(O)O)n3)ccc21
InChIInChI=1S/C13H15N6O2/c1-18-11-4-3-10(7-9(11)8-15-18)16-13-14-6-5-12(17-13)19(2,20)21/h3-8,20-21H,1-2H3,(H,14,16,17)/q+1
InChIKeyQVHZLDUPXRXDQH-UHFFFAOYSA-N
XLogP1.82
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium?
The IUPAC name of dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium (CID 123725394) is dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium.
What is the SMILES notation for dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium?
The canonical SMILES for dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium is Cn1ncc2cc(Nc3nccc([N+](C)(O)O)n3)ccc21.
What is the InChIKey of dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium?
The InChIKey is QVHZLDUPXRXDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N6O2/c1-18-11-4-3-10(7-9(11)8-15-18)16-13-14-6-5-12(17-13)19(2,20)21/h3-8,20-21H,1-2H3,(H,14,16,17)/q+1.
What are the key properties of dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium?
dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium has a molecular weight of 287.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]azanium is sourced from PubChem (CID 123725394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).