5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one

C9H10IN3O — CID 136880847

IUPAC5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CC)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H10IN3O/c1-3-6(4-2)13-8-7(10)9(14)12-5-11-8/h1,5-6H,4H2,2H3,(H2,11,12,13,14)
InChIKeyYLHOAWOKHPWBLE-UHFFFAOYSA-N
MW303.10 g/mol
LogP1.20
Rot. Bonds3

About 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one

5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136880847) has the molecular formula C9H10IN3O and a molecular weight of 303.10 g/mol. Its IUPAC name is 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136880847
Molecular FormulaC9H10IN3O
Molecular Weight303.10 g/mol
Exact Mass302.99
IUPAC Name5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CC)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H10IN3O/c1-3-6(4-2)13-8-7(10)9(14)12-5-11-8/h1,5-6H,4H2,2H3,(H2,11,12,13,14)
InChIKeyYLHOAWOKHPWBLE-UHFFFAOYSA-N
XLogP1.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
4-(hex-5-ynylamino)-5-iodo-1H-pyrimidin-6-one
CID 136736692
5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880845
4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880849
5-bromo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880850
5-amino-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880852
4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136880858
4-(hex-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880860
5-iodo-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882493
4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902392
6-(Ethylamino)-5-iodopyrimidin-4(3H)-one
CID 136914103
5-iodo-4-(propylamino)-1H-pyrimidin-6-one
CID 136955881

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one (CID 136880847) is 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one is C#CC(CC)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is YLHOAWOKHPWBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3O/c1-3-6(4-2)13-8-7(10)9(14)12-5-11-8/h1,5-6H,4H2,2H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 303.10 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136880847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).