4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline

C13H13ClIN3O2 — CID 107631477

IUPAC4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline
SMILESCOc1ncnc(OC)c1CNc1ccc(Cl)cc1I
InChIInChI=1S/C13H13ClIN3O2/c1-19-12-9(13(20-2)18-7-17-12)6-16-11-4-3-8(14)5-10(11)15/h3-5,7,16H,6H2,1-2H3
InChIKeyKJACKODBGCAEML-UHFFFAOYSA-N
MW405.62 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline

4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline (PubChem CID 107631477) has the molecular formula C13H13ClIN3O2 and a molecular weight of 405.62 g/mol. Its IUPAC name is 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline
PubChem CID107631477
Molecular FormulaC13H13ClIN3O2
Molecular Weight405.62 g/mol
Exact Mass404.97
IUPAC Name4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline
SMILESCOc1ncnc(OC)c1CNc1ccc(Cl)cc1I
InChIInChI=1S/C13H13ClIN3O2/c1-19-12-9(13(20-2)18-7-17-12)6-16-11-4-3-8(14)5-10(11)15/h3-5,7,16H,6H2,1-2H3
InChIKeyKJACKODBGCAEML-UHFFFAOYSA-N
XLogP3.36
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 53.36
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

4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,3-dimethylaniline
CID 43552231
4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107632422
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-iodoaniline
CID 107632198
(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 81348880
4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 107639119
1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 43552261
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508
2-[(4-chloro-2-iodoanilino)methyl]-6-methylphenol
CID 107631732
N-[(E)-but-2-enyl]-4-chloro-2-iodoaniline
CID 107899368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline (CID 107631477) is 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline is COc1ncnc(OC)c1CNc1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline?
The InChIKey is KJACKODBGCAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3O2/c1-19-12-9(13(20-2)18-7-17-12)6-16-11-4-3-8(14)5-10(11)15/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline?
4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline has a molecular weight of 405.62 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 107631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).