2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium

C6H4N3OY- — CID 58781776

IUPAC2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium
SMILESCc1c[c-]nc(N=C=O)n1.[Y]
InChIInChI=1S/C6H4N3O.Y/c1-5-2-3-7-6(9-5)8-4-10;/h2H,1H3;/q-1;
InChIKeyDMRKXFCRTUJJEE-UHFFFAOYSA-N
MW223.02 g/mol
LogP0.55
Rot. Bonds1

About 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium

2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium (PubChem CID 58781776) has the molecular formula C6H4N3OY- and a molecular weight of 223.02 g/mol. Its IUPAC name is 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium.

Molecular Properties

Compound Name2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium
PubChem CID58781776
Molecular FormulaC6H4N3OY-
Molecular Weight223.02 g/mol
Exact Mass222.94
IUPAC Name2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium
SMILESCc1c[c-]nc(N=C=O)n1.[Y]
InChIInChI=1S/C6H4N3O.Y/c1-5-2-3-7-6(9-5)8-4-10;/h2H,1H3;/q-1;
InChIKeyDMRKXFCRTUJJEE-UHFFFAOYSA-N
XLogP0.55
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.02
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium?
The IUPAC name of 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium (CID 58781776) is 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium.
What is the SMILES notation for 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium?
The canonical SMILES for 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium is Cc1c[c-]nc(N=C=O)n1.[Y].
What is the InChIKey of 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium?
The InChIKey is DMRKXFCRTUJJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N3O.Y/c1-5-2-3-7-6(9-5)8-4-10;/h2H,1H3;/q-1;.
What are the key properties of 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium?
2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium has a molecular weight of 223.02 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6-methyl-4H-pyrimidin-4-ide;yttrium is sourced from PubChem (CID 58781776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).