tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate

C15H21F3N2O3 — CID 166524508

IUPACtert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(C(F)(F)F)nc1CCCCCO
InChIInChI=1S/C15H21F3N2O3/c1-14(2,3)23-12(22)10-9-19-13(15(16,17)18)20-11(10)7-5-4-6-8-21/h9,21H,4-8H2,1-3H3
InChIKeyDTBFQHOHUHVBKV-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate

tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 166524508) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID166524508
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Nametert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(C(F)(F)F)nc1CCCCCO
InChIInChI=1S/C15H21F3N2O3/c1-14(2,3)23-12(22)10-9-19-13(15(16,17)18)20-11(10)7-5-4-6-8-21/h9,21H,4-8H2,1-3H3
InChIKeyDTBFQHOHUHVBKV-UHFFFAOYSA-N
XLogP3.16
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
CID 135261986
tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 166524927
4-ethoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83896941
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
CID 171588221
ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
CID 137434573
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
tert-butyl 4-(fluoromethyl)-5-oxopyrazine-2-carboxylate
CID 118798867
N-methyl-2,4-bis(trifluoromethyl)pyrimidine-5-carboxamide
CID 143467103
tert-butyl 2-amino-5-fluoropyridine-3-carboxylate
CID 133055354
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 166524508) is tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate is CC(C)(C)OC(=O)c1cnc(C(F)(F)F)nc1CCCCCO.
What is the InChIKey of tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is DTBFQHOHUHVBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-14(2,3)23-12(22)10-9-19-13(15(16,17)18)20-11(10)7-5-4-6-8-21/h9,21H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 166524508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).