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

C26H27Cl2I2N7O4 — CID 161318945

IUPAC5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1ccc(I)cc1Nc1nc(N)ncc1Cl.COCCOc1ccc(I)cc1Nc1ncncc1Cl
InChIInChI=1S/C13H14ClIN4O2.C13H13ClIN3O2/c1-20-4-5-21-11-3-2-8(15)6-10(11)18-12-9(14)7-17-13(16)19-12;1-19-4-5-20-12-3-2-9(15)6-11(12)18-13-10(14)7-16-8-17-13/h2-3,6-7H,4-5H2,1H3,(H3,16,17,18,19);2-3,6-8H,4-5H2,1H3,(H,16,17,18)
InChIKeyVJWNMAFNCOAHBC-UHFFFAOYSA-N
MW826.26 g/mol
LogP6.59
Rot. Bonds12

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

5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 161318945) has the molecular formula C26H27Cl2I2N7O4 and a molecular weight of 826.26 g/mol. Its IUPAC name is 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID161318945
Molecular FormulaC26H27Cl2I2N7O4
Molecular Weight826.26 g/mol
Exact Mass824.96
IUPAC Name5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1ccc(I)cc1Nc1nc(N)ncc1Cl.COCCOc1ccc(I)cc1Nc1ncncc1Cl
InChIInChI=1S/C13H14ClIN4O2.C13H13ClIN3O2/c1-20-4-5-21-11-3-2-8(15)6-10(11)18-12-9(14)7-17-13(16)19-12;1-19-4-5-20-12-3-2-9(15)6-11(12)18-13-10(14)7-16-8-17-13/h2-3,6-7H,4-5H2,1H3,(H3,16,17,18,19);2-3,6-8H,4-5H2,1H3,(H,16,17,18)
InChIKeyVJWNMAFNCOAHBC-UHFFFAOYSA-N
XLogP6.59
TPSA138.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.26
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (CID 161318945) is 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine is COCCOc1ccc(I)cc1Nc1nc(N)ncc1Cl.COCCOc1ccc(I)cc1Nc1ncncc1Cl.
What is the InChIKey of 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VJWNMAFNCOAHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN4O2.C13H13ClIN3O2/c1-20-4-5-21-11-3-2-8(15)6-10(11)18-12-9(14)7-17-13(16)19-12;1-19-4-5-20-12-3-2-9(15)6-11(12)18-13-10(14)7-16-8-17-13/h2-3,6-7H,4-5H2,1H3,(H3,16,17,18,19);2-3,6-8H,4-5H2,1H3,(H,16,17,18).
What are the key properties of 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 826.26 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).