4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine

C22H21F2I3N8 — CID 159925229

IUPAC4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1cccc(F)c1)c1cc(I)nc(N)n1.CNc1cccc(F)c1.Nc1nc(I)cc(I)n1
InChIInChI=1S/C11H10FIN4.C7H8FN.C4H3I2N3/c1-17(8-4-2-3-7(12)5-8)10-6-9(13)15-11(14)16-10;1-9-7-4-2-3-6(8)5-7;5-2-1-3(6)9-4(7)8-2/h2-6H,1H3,(H2,14,15,16);2-5,9H,1H3;1H,(H2,7,8,9)
InChIKeyNYXSPDFJPMLYME-UHFFFAOYSA-N
MW816.17 g/mol
LogP5.71
Rot. Bonds3

About 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine

4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine (PubChem CID 159925229) has the molecular formula C22H21F2I3N8 and a molecular weight of 816.17 g/mol. Its IUPAC name is 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine
PubChem CID159925229
Molecular FormulaC22H21F2I3N8
Molecular Weight816.17 g/mol
Exact Mass815.90
IUPAC Name4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1cccc(F)c1)c1cc(I)nc(N)n1.CNc1cccc(F)c1.Nc1nc(I)cc(I)n1
InChIInChI=1S/C11H10FIN4.C7H8FN.C4H3I2N3/c1-17(8-4-2-3-7(12)5-8)10-6-9(13)15-11(14)16-10;1-9-7-4-2-3-6(8)5-7;5-2-1-3(6)9-4(7)8-2/h2-6H,1H3,(H2,14,15,16);2-5,9H,1H3;1H,(H2,7,8,9)
InChIKeyNYXSPDFJPMLYME-UHFFFAOYSA-N
XLogP5.71
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.17
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine (CID 159925229) is 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine is CN(c1cccc(F)c1)c1cc(I)nc(N)n1.CNc1cccc(F)c1.Nc1nc(I)cc(I)n1.
What is the InChIKey of 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is NYXSPDFJPMLYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIN4.C7H8FN.C4H3I2N3/c1-17(8-4-2-3-7(12)5-8)10-6-9(13)15-11(14)16-10;1-9-7-4-2-3-6(8)5-7;5-2-1-3(6)9-4(7)8-2/h2-6H,1H3,(H2,14,15,16);2-5,9H,1H3;1H,(H2,7,8,9).
What are the key properties of 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine?
4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 816.17 g/mol, XLogP of 5.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodopyrimidin-2-amine;3-fluoro-N-methylaniline;4-N-(3-fluorophenyl)-6-iodo-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 159925229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).