5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one

C7H8N4O2 — CID 137273214

IUPAC5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one
SMILESC#CCONc1nc[nH]c(=O)c1N
InChIInChI=1S/C7H8N4O2/c1-2-3-13-11-6-5(8)7(12)10-4-9-6/h1,4H,3,8H2,(H2,9,10,11,12)
InChIKeyGTRUOWDVTAEUJN-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.67
Rot. Bonds3

About 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one

5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one (PubChem CID 137273214) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one
PubChem CID137273214
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one
SMILESC#CCONc1nc[nH]c(=O)c1N
InChIInChI=1S/C7H8N4O2/c1-2-3-13-11-6-5(8)7(12)10-4-9-6/h1,4H,3,8H2,(H2,9,10,11,12)
InChIKeyGTRUOWDVTAEUJN-UHFFFAOYSA-N
XLogP-0.67
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one (CID 137273214) is 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one is C#CCONc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one?
The InChIKey is GTRUOWDVTAEUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-3-13-11-6-5(8)7(12)10-4-9-6/h1,4H,3,8H2,(H2,9,10,11,12).
What are the key properties of 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one?
5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one has a molecular weight of 180.17 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(prop-2-ynoxyamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137273214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).