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

C9H10BrN3O — CID 136882485

IUPAC5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H10BrN3O/c1-2-3-4-5-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyGFKUELPENZRMPA-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.36
Rot. Bonds4

About 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one

5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one (PubChem CID 136882485) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
PubChem CID136882485
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
SMILESC#CCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H10BrN3O/c1-2-3-4-5-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14)
InChIKeyGFKUELPENZRMPA-UHFFFAOYSA-N
XLogP1.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.36
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'}

Analyze 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957050
4-(5-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 136689849
5-bromo-4-(hex-5-ynylamino)-1H-pyrimidin-6-one
CID 136736684
4-(6-aminohexylamino)-5-bromo-1H-pyrimidin-6-one
CID 136755775
5-Bromo-6-(ethylamino)pyrimidin-4(3H)-one
CID 136854287
5-bromo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880850
5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880861
4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882484
5-iodo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882493
5-bromo-4-(propylamino)-1H-pyrimidin-6-one
CID 136955882
5-bromo-4-(butan-2-ylamino)-1H-pyrimidin-6-one
CID 136955892
5-bromo-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136955899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one (CID 136882485) is 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one is C#CCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
The InChIKey is GFKUELPENZRMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-2-3-4-5-11-8-7(10)9(14)13-6-12-8/h1,6H,3-5H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one?
5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one has a molecular weight of 256.10 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136882485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).