2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile

C12H9FIN5O — CID 169398825

IUPAC2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1c(-c2nc(N)nc(N)c2C#N)ccc(I)c1F
InChIInChI=1S/C12H9FIN5O/c1-20-10-5(2-3-7(14)8(10)13)9-6(4-15)11(16)19-12(17)18-9/h2-3H,1H3,(H4,16,17,18,19)
InChIKeyTUYSPLCJWPBATE-UHFFFAOYSA-N
MW385.14 g/mol
LogP1.93
Rot. Bonds2

About 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398825) has the molecular formula C12H9FIN5O and a molecular weight of 385.14 g/mol. Its IUPAC name is 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398825
Molecular FormulaC12H9FIN5O
Molecular Weight385.14 g/mol
Exact Mass384.98
IUPAC Name2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1c(-c2nc(N)nc(N)c2C#N)ccc(I)c1F
InChIInChI=1S/C12H9FIN5O/c1-20-10-5(2-3-7(14)8(10)13)9-6(4-15)11(16)19-12(17)18-9/h2-3H,1H3,(H4,16,17,18,19)
InChIKeyTUYSPLCJWPBATE-UHFFFAOYSA-N
XLogP1.93
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.14
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-(2-chloro-4-hydroxy-3-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398514
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398857
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2-amino-4-(3-fluoro-4-iodo-2-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395837
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169397066
3-fluoro-6-iodo-2-methoxybenzonitrile
CID 168780938
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile (CID 169398825) is 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile is COc1c(-c2nc(N)nc(N)c2C#N)ccc(I)c1F.
What is the InChIKey of 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is TUYSPLCJWPBATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FIN5O/c1-20-10-5(2-3-7(14)8(10)13)9-6(4-15)11(16)19-12(17)18-9/h2-3H,1H3,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 385.14 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).