5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline

C26H29Cl3I2N8O4 — CID 159711027

IUPAC5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(I)cc1N.COCCOc1ccc(I)cc1Nc1nc(N)ncc1Cl.Nc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C13H14ClIN4O2.C9H12INO2.C4H3Cl2N3/c1-20-4-5-21-11-3-2-8(15)6-10(11)18-12-9(14)7-17-13(16)19-12;1-12-4-5-13-9-3-2-7(10)6-8(9)11;5-2-1-8-4(7)9-3(2)6/h2-3,6-7H,4-5H2,1H3,(H3,16,17,18,19);2-3,6H,4-5,11H2,1H3;1H,(H2,7,8,9)
InChIKeyMYVLTWFTMXZEQL-UHFFFAOYSA-N
MW877.74 g/mol
LogP6.35
Rot. Bonds10

About 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline

5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline (PubChem CID 159711027) has the molecular formula C26H29Cl3I2N8O4 and a molecular weight of 877.74 g/mol. Its IUPAC name is 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline.

Molecular Properties

Compound Name5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline
PubChem CID159711027
Molecular FormulaC26H29Cl3I2N8O4
Molecular Weight877.74 g/mol
Exact Mass875.95
IUPAC Name5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(I)cc1N.COCCOc1ccc(I)cc1Nc1nc(N)ncc1Cl.Nc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C13H14ClIN4O2.C9H12INO2.C4H3Cl2N3/c1-20-4-5-21-11-3-2-8(15)6-10(11)18-12-9(14)7-17-13(16)19-12;1-12-4-5-13-9-3-2-7(10)6-8(9)11;5-2-1-8-4(7)9-3(2)6/h2-3,6-7H,4-5H2,1H3,(H3,16,17,18,19);2-3,6H,4-5,11H2,1H3;1H,(H2,7,8,9)
InChIKeyMYVLTWFTMXZEQL-UHFFFAOYSA-N
XLogP6.35
TPSA178.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.74
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline?
The IUPAC name of 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline (CID 159711027) is 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline.
What is the SMILES notation for 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline?
The canonical SMILES for 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline is COCCOc1ccc(I)cc1N.COCCOc1ccc(I)cc1Nc1nc(N)ncc1Cl.Nc1ncc(Cl)c(Cl)n1.
What is the InChIKey of 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline?
The InChIKey is MYVLTWFTMXZEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN4O2.C9H12INO2.C4H3Cl2N3/c1-20-4-5-21-11-3-2-8(15)6-10(11)18-12-9(14)7-17-13(16)19-12;1-12-4-5-13-9-3-2-7(10)6-8(9)11;5-2-1-8-4(7)9-3(2)6/h2-3,6-7H,4-5H2,1H3,(H3,16,17,18,19);2-3,6H,4-5,11H2,1H3;1H,(H2,7,8,9).
What are the key properties of 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline?
5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline has a molecular weight of 877.74 g/mol, XLogP of 6.35, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline is sourced from PubChem (CID 159711027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).