4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide

C13H9ClF2IN3O — CID 143652232

IUPAC4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide
SMILESO=C(I)c1nc(Cl)cc(NCCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H9ClF2IN3O/c14-10-6-11(20-13(19-10)12(17)21)18-4-3-7-1-2-8(15)5-9(7)16/h1-2,5-6H,3-4H2,(H,18,19,20)
InChIKeyPJGSNKLGFUIGNB-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide

4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide (PubChem CID 143652232) has the molecular formula C13H9ClF2IN3O and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide.

Molecular Properties

Compound Name4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide
PubChem CID143652232
Molecular FormulaC13H9ClF2IN3O
Molecular Weight423.59 g/mol
Exact Mass422.94
IUPAC Name4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide
SMILESO=C(I)c1nc(Cl)cc(NCCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H9ClF2IN3O/c14-10-6-11(20-13(19-10)12(17)21)18-4-3-7-1-2-8(15)5-9(7)16/h1-2,5-6H,3-4H2,(H,18,19,20)
InChIKeyPJGSNKLGFUIGNB-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-chloropyrimidin-4-amine
CID 3771857
N-(2-amino-6-chloro-4-pyrimidinyl)-N-phenethylamine
CID 1484521
N*4*-Benzyl-6-chloro-pyrimidine-2,4-diamine
CID 1484270
2-[(6-Chloro-2-phenylpyrimidin-4-yl)amino]ethan-1-ol
CID 88751425
6-Chloro-n4-(4-methylbenzyl)pyrimidine-2,4-diamine
CID 14257437
6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 14257445
6-chloro-N-[2-(2,3-difluorophenyl)cyclopropyl]-2-methylpyrimidin-4-amine
CID 72120029
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 11279422
4-chloro-6-((S)-2,2,2-trifluoro-1-methylethylamino)-5-(2,4,6-trifluorophenyl)-pyrimidine-2-carboxamide
CID 11567488
4-chloro-2-(N,N-dimethylamino)-6-(2-fluorobenzylamino)-pyrimidine
CID 19767698
2-Amino-4-chloro-6-(2-fluorobenzylamino)-pyrimidine
CID 19767716
6-chloro-N-[(3-fluorophenyl)methyl]pyrimidin-4-amine
CID 22309489

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide?
The IUPAC name of 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide (CID 143652232) is 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide.
What is the SMILES notation for 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide?
The canonical SMILES for 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide is O=C(I)c1nc(Cl)cc(NCCc2ccc(F)cc2F)n1.
What is the InChIKey of 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide?
The InChIKey is PJGSNKLGFUIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2IN3O/c14-10-6-11(20-13(19-10)12(17)21)18-4-3-7-1-2-8(15)5-9(7)16/h1-2,5-6H,3-4H2,(H,18,19,20).
What are the key properties of 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide?
4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide has a molecular weight of 423.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonyl iodide is sourced from PubChem (CID 143652232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).