5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one

C11H18IN3O — CID 66340023

IUPAC5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNCC(C)C)c(=O)c1I
InChIInChI=1S/C11H18IN3O/c1-8(2)6-13-4-5-15-7-14-9(3)10(12)11(15)16/h7-8,13H,4-6H2,1-3H3
InChIKeyLVUSDYIXSJRKSX-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.40
Rot. Bonds5

About 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one

5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one (PubChem CID 66340023) has the molecular formula C11H18IN3O and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one
PubChem CID66340023
Molecular FormulaC11H18IN3O
Molecular Weight335.19 g/mol
Exact Mass335.05
IUPAC Name5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNCC(C)C)c(=O)c1I
InChIInChI=1S/C11H18IN3O/c1-8(2)6-13-4-5-15-7-14-9(3)10(12)11(15)16/h7-8,13H,4-6H2,1-3H3
InChIKeyLVUSDYIXSJRKSX-UHFFFAOYSA-N
XLogP1.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.40
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 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one (CID 66340023) is 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one is Cc1ncn(CCNCC(C)C)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one?
The InChIKey is LVUSDYIXSJRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O/c1-8(2)6-13-4-5-15-7-14-9(3)10(12)11(15)16/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one has a molecular weight of 335.19 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66340023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).