3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one

C13H23IN4O — CID 66341580

IUPAC3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCCN(CC)CCNCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C13H23IN4O/c1-4-17(5-2)8-6-15-7-9-18-10-16-11(3)12(14)13(18)19/h10,15H,4-9H2,1-3H3
InChIKeyPSSHVVGMZKUCQR-UHFFFAOYSA-N
MW378.26 g/mol
LogP1.09
Rot. Bonds8

About 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341580) has the molecular formula C13H23IN4O and a molecular weight of 378.26 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341580
Molecular FormulaC13H23IN4O
Molecular Weight378.26 g/mol
Exact Mass378.09
IUPAC Name3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCCN(CC)CCNCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C13H23IN4O/c1-4-17(5-2)8-6-15-7-9-18-10-16-11(3)12(14)13(18)19/h10,15H,4-9H2,1-3H3
InChIKeyPSSHVVGMZKUCQR-UHFFFAOYSA-N
XLogP1.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66341580) is 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one is CCN(CC)CCNCCn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is PSSHVVGMZKUCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IN4O/c1-4-17(5-2)8-6-15-7-9-18-10-16-11(3)12(14)13(18)19/h10,15H,4-9H2,1-3H3.
What are the key properties of 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 378.26 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).