4-(pent-4-ynylamino)-1H-pyrimidin-6-one

C9H11N3O — CID 136882484

IUPAC4-(pent-4-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O/c1-2-3-4-5-10-8-6-9(13)12-7-11-8/h1,6-7H,3-5H2,(H2,10,11,12,13)
InChIKeyKWBSNHFJDXIVMC-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.60
Rot. Bonds4

About 4-(pent-4-ynylamino)-1H-pyrimidin-6-one

4-(pent-4-ynylamino)-1H-pyrimidin-6-one (PubChem CID 136882484) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-(pent-4-ynylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(pent-4-ynylamino)-1H-pyrimidin-6-one
PubChem CID136882484
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-(pent-4-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O/c1-2-3-4-5-10-8-6-9(13)12-7-11-8/h1,6-7H,3-5H2,(H2,10,11,12,13)
InChIKeyKWBSNHFJDXIVMC-UHFFFAOYSA-N
XLogP0.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136738480
4-(Ethylamino)-6-hydroxypyrimidine
CID 135577485
4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957051
4-(3-fluoropropylamino)-1H-pyrimidin-6-one
CID 137270960
6-[(2,2-Difluorobutyl)amino]-3,4-dihydropyrimidin-4-one
CID 164654754
4-(propylamino)-1H-pyrimidin-6-one
CID 136291322
4-[butyl(methyl)amino]-1H-pyrimidin-6-one
CID 136650100
4-(pentylamino)-1H-pyrimidin-6-one
CID 136955957
4-(3-methylbutylamino)-1H-pyrimidin-6-one
CID 136955962
4-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136957359
4-[methyl(2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136957461
4-(5-aminopentylamino)-1H-pyrimidin-6-one
CID 136689852

Frequently Asked Questions

What is the IUPAC name of 4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(pent-4-ynylamino)-1H-pyrimidin-6-one (CID 136882484) is 4-(pent-4-ynylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(pent-4-ynylamino)-1H-pyrimidin-6-one is C#CCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
The InChIKey is KWBSNHFJDXIVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-3-4-5-10-8-6-9(13)12-7-11-8/h1,6-7H,3-5H2,(H2,10,11,12,13).
What are the key properties of 4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
4-(pent-4-ynylamino)-1H-pyrimidin-6-one has a molecular weight of 177.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-4-ynylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136882484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).