5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one

C8H9N3O2 — CID 136975290

IUPAC5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C8H9N3O2/c1-3-4-9-7-6(13-2)8(12)11-5-10-7/h1,5H,4H2,2H3,(H2,9,10,11,12)
InChIKeyMMVSRIZOLZLMSQ-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.18
Rot. Bonds3

About 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one

5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one (PubChem CID 136975290) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one
PubChem CID136975290
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C8H9N3O2/c1-3-4-9-7-6(13-2)8(12)11-5-10-7/h1,5H,4H2,2H3,(H2,9,10,11,12)
InChIKeyMMVSRIZOLZLMSQ-UHFFFAOYSA-N
XLogP-0.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one (CID 136975290) is 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one is C#CCNc1nc[nH]c(=O)c1OC.
What is the InChIKey of 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one?
The InChIKey is MMVSRIZOLZLMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-3-4-9-7-6(13-2)8(12)11-5-10-7/h1,5H,4H2,2H3,(H2,9,10,11,12).
What are the key properties of 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one has a molecular weight of 179.18 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(prop-2-ynylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).