3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one

C13H15IN4O — CID 66342277

IUPAC3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCNc1cc(Cn2c(C)ncc(I)c2=O)ccn1
InChIInChI=1S/C13H15IN4O/c1-3-15-12-6-10(4-5-16-12)8-18-9(2)17-7-11(14)13(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyRSIZRUCYRJGMBP-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.03
Rot. Bonds4

About 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one

3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342277) has the molecular formula C13H15IN4O and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342277
Molecular FormulaC13H15IN4O
Molecular Weight370.19 g/mol
Exact Mass370.03
IUPAC Name3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCNc1cc(Cn2c(C)ncc(I)c2=O)ccn1
InChIInChI=1S/C13H15IN4O/c1-3-15-12-6-10(4-5-16-12)8-18-9(2)17-7-11(14)13(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyRSIZRUCYRJGMBP-UHFFFAOYSA-N
XLogP2.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342277) is 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one is CCNc1cc(Cn2c(C)ncc(I)c2=O)ccn1.
What is the InChIKey of 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is RSIZRUCYRJGMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4O/c1-3-15-12-6-10(4-5-16-12)8-18-9(2)17-7-11(14)13(18)19/h4-7H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 370.19 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).