2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one

C11H15N3O — CID 136977106

IUPAC2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one
SMILESC#CCC(C)Nc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C11H15N3O/c1-4-6-8(3)12-10-7-11(15)14-9(5-2)13-10/h1,7-8H,5-6H2,2-3H3,(H2,12,13,14,15)
InChIKeyQAFZVUVEYLUXBJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.16
Rot. Bonds4

About 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one

2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136977106) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136977106
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one
SMILESC#CCC(C)Nc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C11H15N3O/c1-4-6-8(3)12-10-7-11(15)14-9(5-2)13-10/h1,7-8H,5-6H2,2-3H3,(H2,12,13,14,15)
InChIKeyQAFZVUVEYLUXBJ-UHFFFAOYSA-N
XLogP1.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobutan-2-ylamino)-2-ethyl-1H-pyrimidin-6-one
CID 137008677
2-ethyl-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949432
2-ethyl-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882486
4-(1-aminopentan-2-ylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136978373
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136974890
2-ethyl-4-(1-methoxypentan-2-ylamino)-1H-pyrimidin-6-one
CID 137016467
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136975120
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958442
2-ethyl-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902417
4-butan-2-yloxy-2-ethyl-1H-pyrimidin-6-one
CID 103240860
4-(2,2-dimethylbutylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136768848
6-chloro-2-methyl-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 103705061

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one (CID 136977106) is 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one is C#CCC(C)Nc1cc(=O)[nH]c(CC)n1.
What is the InChIKey of 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is QAFZVUVEYLUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-4-6-8(3)12-10-7-11(15)14-9(5-2)13-10/h1,7-8H,5-6H2,2-3H3,(H2,12,13,14,15).
What are the key properties of 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 205.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(pent-4-yn-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).