3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one

C12H18IN3O — CID 66341169

IUPAC3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(C)CNC1CC1
InChIInChI=1S/C12H18IN3O/c1-8(5-15-10-3-4-10)7-16-9(2)14-6-11(13)12(16)17/h6,8,10,15H,3-5,7H2,1-2H3
InChIKeyWMDFXQONACXRGZ-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.54
Rot. Bonds5

About 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one

3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341169) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341169
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(C)CNC1CC1
InChIInChI=1S/C12H18IN3O/c1-8(5-15-10-3-4-10)7-16-9(2)14-6-11(13)12(16)17/h6,8,10,15H,3-5,7H2,1-2H3
InChIKeyWMDFXQONACXRGZ-UHFFFAOYSA-N
XLogP1.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one (CID 66341169) is 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC(C)CNC1CC1.
What is the InChIKey of 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is WMDFXQONACXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-8(5-15-10-3-4-10)7-16-9(2)14-6-11(13)12(16)17/h6,8,10,15H,3-5,7H2,1-2H3.
What are the key properties of 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one?
3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 347.20 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylamino)-2-methylpropyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).