5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile

C21H28FN3OSi — CID 123602234

IUPAC5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1ncnc(C#N)c1-c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1F
InChIInChI=1S/C21H28FN3OSi/c1-13(2)27(14(3)4,15(5)6)26-17-8-9-18(19(22)10-17)21-16(7)24-12-25-20(21)11-23/h8-10,12-15H,1-7H3
InChIKeyXNPVETYRQQSBGI-UHFFFAOYSA-N
MW385.56 g/mol
LogP6.02
Rot. Bonds6

About 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile

5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 123602234) has the molecular formula C21H28FN3OSi and a molecular weight of 385.56 g/mol. Its IUPAC name is 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile
PubChem CID123602234
Molecular FormulaC21H28FN3OSi
Molecular Weight385.56 g/mol
Exact Mass385.20
IUPAC Name5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1ncnc(C#N)c1-c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1F
InChIInChI=1S/C21H28FN3OSi/c1-13(2)27(14(3)4,15(5)6)26-17-8-9-18(19(22)10-17)21-16(7)24-12-25-20(21)11-23/h8-10,12-15H,1-7H3
InChIKeyXNPVETYRQQSBGI-UHFFFAOYSA-N
XLogP6.02
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile (CID 123602234) is 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile is Cc1ncnc(C#N)c1-c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1F.
What is the InChIKey of 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is XNPVETYRQQSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3OSi/c1-13(2)27(14(3)4,15(5)6)26-17-8-9-18(19(22)10-17)21-16(7)24-12-25-20(21)11-23/h8-10,12-15H,1-7H3.
What are the key properties of 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile?
5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 385.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 123602234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).