N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide

C25H30Cl2F3N3O3Si — CID 123839781

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1ccc2c(c1)CCC(OCC(F)(F)F)=C2
InChIInChI=1S/C25H30Cl2F3N3O3Si/c1-24(2,3)37(4,5)36-11-10-33(23(34)20-21(26)31-15-32-22(20)27)18-8-6-17-13-19(9-7-16(17)12-18)35-14-25(28,29)30/h6,8,12-13,15H,7,9-11,14H2,1-5H3
InChIKeySVHOCILKSOTLCF-UHFFFAOYSA-N
MW576.52 g/mol
LogP7.32
Rot. Bonds8

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 123839781) has the molecular formula C25H30Cl2F3N3O3Si and a molecular weight of 576.52 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide
PubChem CID123839781
Molecular FormulaC25H30Cl2F3N3O3Si
Molecular Weight576.52 g/mol
Exact Mass575.14
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1ccc2c(c1)CCC(OCC(F)(F)F)=C2
InChIInChI=1S/C25H30Cl2F3N3O3Si/c1-24(2,3)37(4,5)36-11-10-33(23(34)20-21(26)31-15-32-22(20)27)18-8-6-17-13-19(9-7-16(17)12-18)35-14-25(28,29)30/h6,8,12-13,15H,7,9-11,14H2,1-5H3
InChIKeySVHOCILKSOTLCF-UHFFFAOYSA-N
XLogP7.32
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide (CID 123839781) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide is CC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1ccc2c(c1)CCC(OCC(F)(F)F)=C2.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide?
The InChIKey is SVHOCILKSOTLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O3Si/c1-24(2,3)37(4,5)36-11-10-33(23(34)20-21(26)31-15-32-22(20)27)18-8-6-17-13-19(9-7-16(17)12-18)35-14-25(28,29)30/h6,8,12-13,15H,7,9-11,14H2,1-5H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 576.52 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-7,8-dihydronaphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 123839781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).