3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one

C13H22IN3O — CID 66309937

IUPAC3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCCCCC(C)NCCn1cncc(I)c1=O
InChIInChI=1S/C13H22IN3O/c1-3-4-5-6-11(2)16-7-8-17-10-15-9-12(14)13(17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyQPGWRSYTEIBXEQ-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.41
Rot. Bonds8

About 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one

3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66309937) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID66309937
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCCCCC(C)NCCn1cncc(I)c1=O
InChIInChI=1S/C13H22IN3O/c1-3-4-5-6-11(2)16-7-8-17-10-15-9-12(14)13(17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyQPGWRSYTEIBXEQ-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one (CID 66309937) is 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one is CCCCCC(C)NCCn1cncc(I)c1=O.
What is the InChIKey of 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is QPGWRSYTEIBXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O/c1-3-4-5-6-11(2)16-7-8-17-10-15-9-12(14)13(17)18/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one?
3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 363.24 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(heptan-2-ylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).