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

C13H15IN4O — CID 66342729

IUPAC3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCNc1ncccc1Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C13H15IN4O/c1-3-15-12-10(5-4-6-16-12)8-18-9(2)17-7-11(14)13(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyBPCMWUDTUNKBAR-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.03
Rot. Bonds4

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

3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342729) has the molecular formula C13H15IN4O and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342729
Molecular FormulaC13H15IN4O
Molecular Weight370.19 g/mol
Exact Mass370.03
IUPAC Name3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCNc1ncccc1Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C13H15IN4O/c1-3-15-12-10(5-4-6-16-12)8-18-9(2)17-7-11(14)13(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyBPCMWUDTUNKBAR-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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Related Compounds

3-[(2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342714
3-[[2-(ethylamino)-4-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342277
1-[[2-(ethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310127
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
2-[[2-(ethylamino)-3-pyridinyl]methyl]pyridazin-3-one
CID 55126780
1-ethyl-4-[[2-(ethylamino)-3-pyridinyl]methyl]piperazine-2,3-dione
CID 62464538
3-[[2-(ethylamino)-3-pyridinyl]methyl]imidazolidine-2,4-dione
CID 62465248
3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 107348553
3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340919
5-iodo-2-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]pyrimidin-4-one
CID 79251903
[2-(ethylamino)-3-pyridinyl]methanol
CID 62464975

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342729) is 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one is CCNc1ncccc1Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-[[2-(ethylamino)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is BPCMWUDTUNKBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4O/c1-3-15-12-10(5-4-6-16-12)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)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[[2-(ethylamino)-3-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)-3-pyridinyl]methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).