3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one

C12H12ClIN4O — CID 66340017

IUPAC3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCNc1ccc(Cl)c(Cn2cnc(C)c(I)c2=O)n1
InChIInChI=1S/C12H12ClIN4O/c1-7-11(14)12(19)18(6-16-7)5-9-8(13)3-4-10(15-2)17-9/h3-4,6H,5H2,1-2H3,(H,15,17)
InChIKeyIPNQWRXQTRRFSB-UHFFFAOYSA-N
MW390.61 g/mol
LogP2.29
Rot. Bonds3

About 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one

3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340017) has the molecular formula C12H12ClIN4O and a molecular weight of 390.61 g/mol. Its IUPAC name is 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340017
Molecular FormulaC12H12ClIN4O
Molecular Weight390.61 g/mol
Exact Mass389.97
IUPAC Name3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCNc1ccc(Cl)c(Cn2cnc(C)c(I)c2=O)n1
InChIInChI=1S/C12H12ClIN4O/c1-7-11(14)12(19)18(6-16-7)5-9-8(13)3-4-10(15-2)17-9/h3-4,6H,5H2,1-2H3,(H,15,17)
InChIKeyIPNQWRXQTRRFSB-UHFFFAOYSA-N
XLogP2.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 52.29
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-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340017) is 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one is CNc1ccc(Cl)c(Cn2cnc(C)c(I)c2=O)n1.
What is the InChIKey of 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is IPNQWRXQTRRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4O/c1-7-11(14)12(19)18(6-16-7)5-9-8(13)3-4-10(15-2)17-9/h3-4,6H,5H2,1-2H3,(H,15,17).
What are the key properties of 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 390.61 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).