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

C10H12IN3O — CID 136880858

IUPAC4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESC#CC(CCC)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O/c1-3-5-7(4-2)14-9-8(11)10(15)13-6-12-9/h2,6-7H,3,5H2,1H3,(H2,12,13,14,15)
InChIKeyBNEYUUNWFJZQDE-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.59
Rot. Bonds4

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

4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136880858) has the molecular formula C10H12IN3O and a molecular weight of 317.13 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136880858
Molecular FormulaC10H12IN3O
Molecular Weight317.13 g/mol
Exact Mass317.00
IUPAC Name4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESC#CC(CCC)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O/c1-3-5-7(4-2)14-9-8(11)10(15)13-6-12-9/h2,6-7H,3,5H2,1H3,(H2,12,13,14,15)
InChIKeyBNEYUUNWFJZQDE-UHFFFAOYSA-N
XLogP1.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one (CID 136880858) is 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one is C#CC(CCC)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BNEYUUNWFJZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O/c1-3-5-7(4-2)14-9-8(11)10(15)13-6-12-9/h2,6-7H,3,5H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one?
4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 317.13 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136880858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).