4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine

C14H16FIN4 — CID 80849992

IUPAC4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(F)cc2I)c1C(C)C
InChIInChI=1S/C14H16FIN4/c1-8(2)12-13(17-3)18-7-19-14(12)20-11-5-4-9(15)6-10(11)16/h4-8H,1-3H3,(H2,17,18,19,20)
InChIKeyKXDXJKGLOZSDIJ-UHFFFAOYSA-N
MW386.21 g/mol
LogP4.13
Rot. Bonds4

About 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine

4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 80849992) has the molecular formula C14H16FIN4 and a molecular weight of 386.21 g/mol. Its IUPAC name is 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID80849992
Molecular FormulaC14H16FIN4
Molecular Weight386.21 g/mol
Exact Mass386.04
IUPAC Name4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(F)cc2I)c1C(C)C
InChIInChI=1S/C14H16FIN4/c1-8(2)12-13(17-3)18-7-19-14(12)20-11-5-4-9(15)6-10(11)16/h4-8H,1-3H3,(H2,17,18,19,20)
InChIKeyKXDXJKGLOZSDIJ-UHFFFAOYSA-N
XLogP4.13
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine (CID 80849992) is 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(F)cc2I)c1C(C)C.
What is the InChIKey of 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is KXDXJKGLOZSDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FIN4/c1-8(2)12-13(17-3)18-7-19-14(12)20-11-5-4-9(15)6-10(11)16/h4-8H,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine?
4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 386.21 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 80849992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).