2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide

C9H8IN3O2 — CID 66307807

IUPAC2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C9H8IN3O2/c1-2-3-12-8(14)5-13-6-11-4-7(10)9(13)15/h1,4,6H,3,5H2,(H,12,14)
InChIKeyDRBXSNNMESGLLZ-UHFFFAOYSA-N
MW317.09 g/mol
LogP-0.40
Rot. Bonds3

About 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide

2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide (PubChem CID 66307807) has the molecular formula C9H8IN3O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
PubChem CID66307807
Molecular FormulaC9H8IN3O2
Molecular Weight317.09 g/mol
Exact Mass316.97
IUPAC Name2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C9H8IN3O2/c1-2-3-12-8(14)5-13-6-11-4-7(10)9(13)15/h1,4,6H,3,5H2,(H,12,14)
InChIKeyDRBXSNNMESGLLZ-UHFFFAOYSA-N
XLogP-0.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-iodo-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 66309274
3-[2-(Prop-2-ynylamino)ethyl]pyrimidin-4-one
CID 63794032
2-(5-iodo-6-oxopyrimidin-1-yl)-N-propylacetamide
CID 66307801
N-butyl-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66307812
N-(cyclopropylmethyl)-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66307814
N-tert-butyl-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66308010
2-(5-iodo-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
CID 66308011
N-butan-2-yl-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66308230
3-(2-Aminoethyl)-5-iodopyrimidin-4-one
CID 66308415
2-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylacetamide
CID 66308423
5-Iodo-3-(2-oxo-2-piperazin-1-ylethyl)pyrimidin-4-one
CID 66308651
3-[2-[2-(Dimethylamino)ethylamino]ethyl]-5-iodopyrimidin-4-one
CID 66308872

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide (CID 66307807) is 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1cncc(I)c1=O.
What is the InChIKey of 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is DRBXSNNMESGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O2/c1-2-3-12-8(14)5-13-6-11-4-7(10)9(13)15/h1,4,6H,3,5H2,(H,12,14).
What are the key properties of 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 317.09 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 66307807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).