3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one

C9H13N3O — CID 63794387

IUPAC3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
SMILESC=CCNCCn1cnccc1=O
InChIInChI=1S/C9H13N3O/c1-2-4-10-6-7-12-8-11-5-3-9(12)13/h2-3,5,8,10H,1,4,6-7H2
InChIKeyNAOHCYJQEOIENE-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.02
Rot. Bonds5

About 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one

3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one (PubChem CID 63794387) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
PubChem CID63794387
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
SMILESC=CCNCCn1cnccc1=O
InChIInChI=1S/C9H13N3O/c1-2-4-10-6-7-12-8-11-5-3-9(12)13/h2-3,5,8,10H,1,4,6-7H2
InChIKeyNAOHCYJQEOIENE-UHFFFAOYSA-N
XLogP0.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one (CID 63794387) is 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one is C=CCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
The InChIKey is NAOHCYJQEOIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-4-10-6-7-12-8-11-5-3-9(12)13/h2-3,5,8,10H,1,4,6-7H2.
What are the key properties of 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one?
3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one has a molecular weight of 179.22 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63794387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).