2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C14H15N3O — CID 106228957

IUPAC2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC#CC(CC)NCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C14H15N3O/c1-3-11(4-2)15-10-12-9-14(18)17-8-6-5-7-13(17)16-12/h1,5-9,11,15H,4,10H2,2H3
InChIKeyOXRDCGXXPUNBSX-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.20
Rot. Bonds4

About 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 106228957) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID106228957
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC#CC(CC)NCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C14H15N3O/c1-3-11(4-2)15-10-12-9-14(18)17-8-6-5-7-13(17)16-12/h1,5-9,11,15H,4,10H2,2H3
InChIKeyOXRDCGXXPUNBSX-UHFFFAOYSA-N
XLogP1.20
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(pentan-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672100
2-[[1-(2-bromophenyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 17423411
2-[(4-hydroxybutan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 83177884
2-(propylaminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 60671768
2-[(ethoxyamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60702906
2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 103949942
2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 168723362
2-[(2,2-dimethylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55104756
2-[(4-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671462
2-[(2,6-dimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60688745
2-[(cyclopropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671689
2-[[(1-methylpyrazol-3-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 82881777

Frequently Asked Questions

What is the IUPAC name of 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 106228957) is 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is C#CC(CC)NCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OXRDCGXXPUNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-3-11(4-2)15-10-12-9-14(18)17-8-6-5-7-13(17)16-12/h1,5-9,11,15H,4,10H2,2H3.
What are the key properties of 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 241.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pent-1-yn-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 106228957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).