5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide

C33H50F3N3O4Si — CID 136509351

IUPAC5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO[Si](C)(C)C(C)(C)C)C(C)C)nc(CC2(c3ccc(C(F)(F)F)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C33H50F3N3O4Si/c1-9-10-20-42-28-27(30(41)39(23(2)3)19-21-43-44(7,8)31(4,5)6)37-26(38-29(28)40)22-32(17-11-12-18-32)24-13-15-25(16-14-24)33(34,35)36/h13-16,23H,9-12,17-22H2,1-8H3,(H,37,38,40)
InChIKeyZPKHHEIHEUJYJA-UHFFFAOYSA-N
MW637.86 g/mol
LogP7.89
Rot. Bonds13

About 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide

5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136509351) has the molecular formula C33H50F3N3O4Si and a molecular weight of 637.86 g/mol. Its IUPAC name is 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide
PubChem CID136509351
Molecular FormulaC33H50F3N3O4Si
Molecular Weight637.86 g/mol
Exact Mass637.35
IUPAC Name5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO[Si](C)(C)C(C)(C)C)C(C)C)nc(CC2(c3ccc(C(F)(F)F)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C33H50F3N3O4Si/c1-9-10-20-42-28-27(30(41)39(23(2)3)19-21-43-44(7,8)31(4,5)6)37-26(38-29(28)40)22-32(17-11-12-18-32)24-13-15-25(16-14-24)33(34,35)36/h13-16,23H,9-12,17-22H2,1-8H3,(H,37,38,40)
InChIKeyZPKHHEIHEUJYJA-UHFFFAOYSA-N
XLogP7.89
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 57.89
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 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide (CID 136509351) is 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCO[Si](C)(C)C(C)(C)C)C(C)C)nc(CC2(c3ccc(C(F)(F)F)cc3)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is ZPKHHEIHEUJYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F3N3O4Si/c1-9-10-20-42-28-27(30(41)39(23(2)3)19-21-43-44(7,8)31(4,5)6)37-26(38-29(28)40)22-32(17-11-12-18-32)24-13-15-25(16-14-24)33(34,35)36/h13-16,23H,9-12,17-22H2,1-8H3,(H,37,38,40).
What are the key properties of 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 637.86 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxo-N-propan-2-yl-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).