N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine

C29H29F3N4OSi — CID 162537517

IUPACN-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine
SMILESC[Si](C)(C)CCOCn1c2ccccc2c2cccc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c21
InChIInChI=1S/C29H29F3N4OSi/c1-38(2,3)17-16-37-19-36-26-13-5-4-10-22(26)23-11-7-12-24(27(23)36)25-14-15-33-28(35-25)34-21-9-6-8-20(18-21)29(30,31)32/h4-15,18H,16-17,19H2,1-3H3,(H,33,34,35)
InChIKeySQINEGDIBCSRSB-UHFFFAOYSA-N
MW534.66 g/mol
LogP8.33
Rot. Bonds8

About N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine

N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine (PubChem CID 162537517) has the molecular formula C29H29F3N4OSi and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine
PubChem CID162537517
Molecular FormulaC29H29F3N4OSi
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC NameN-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine
SMILESC[Si](C)(C)CCOCn1c2ccccc2c2cccc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c21
InChIInChI=1S/C29H29F3N4OSi/c1-38(2,3)17-16-37-19-36-26-13-5-4-10-22(26)23-11-7-12-24(27(23)36)25-14-15-33-28(35-25)34-21-9-6-8-20(18-21)29(30,31)32/h4-15,18H,16-17,19H2,1-3H3,(H,33,34,35)
InChIKeySQINEGDIBCSRSB-UHFFFAOYSA-N
XLogP8.33
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine (CID 162537517) is N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine is C[Si](C)(C)CCOCn1c2ccccc2c2cccc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c21.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine?
The InChIKey is SQINEGDIBCSRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4OSi/c1-38(2,3)17-16-37-19-36-26-13-5-4-10-22(26)23-11-7-12-24(27(23)36)25-14-15-33-28(35-25)34-21-9-6-8-20(18-21)29(30,31)32/h4-15,18H,16-17,19H2,1-3H3,(H,33,34,35).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine?
N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine has a molecular weight of 534.66 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-4-[9-(2-trimethylsilylethoxymethyl)carbazol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 162537517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).