(5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide

C6H6N4O2 — CID 676430

IUPAC(5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide
SMILESCOc1cnc(NC#N)[nH]c1=O
InChIInChI=1S/C6H6N4O2/c1-12-4-2-8-6(9-3-7)10-5(4)11/h2H,1H3,(H2,8,9,10,11)
InChIKeyXOLHCJKQLSALTD-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.33
Rot. Bonds2

About (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide

(5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide (PubChem CID 676430) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name(5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide
PubChem CID676430
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name(5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide
SMILESCOc1cnc(NC#N)[nH]c1=O
InChIInChI=1S/C6H6N4O2/c1-12-4-2-8-6(9-3-7)10-5(4)11/h2H,1H3,(H2,8,9,10,11)
InChIKeyXOLHCJKQLSALTD-UHFFFAOYSA-N
XLogP-0.33
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide?
The IUPAC name of (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide (CID 676430) is (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide.
What is the SMILES notation for (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide?
The canonical SMILES for (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide is COc1cnc(NC#N)[nH]c1=O.
What is the InChIKey of (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide?
The InChIKey is XOLHCJKQLSALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-12-4-2-8-6(9-3-7)10-5(4)11/h2H,1H3,(H2,8,9,10,11).
What are the key properties of (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide?
(5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide has a molecular weight of 166.14 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-6-oxo-1H-pyrimidin-2-yl)cyanamide is sourced from PubChem (CID 676430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).