tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate

C18H23F3N4O2 — CID 122624376

IUPACtert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate
SMILESCc1nc(C(F)(F)F)nc(N)c1C#CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23F3N4O2/c1-11-13(14(22)24-15(23-11)18(19,20)21)6-5-12-7-9-25(10-8-12)16(26)27-17(2,3)4/h12H,7-10H2,1-4H3,(H2,22,23,24)
InChIKeyGMAMYXROFJBZIH-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.38
Rot. Bonds

About tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate (PubChem CID 122624376) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate
PubChem CID122624376
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate
SMILESCc1nc(C(F)(F)F)nc(N)c1C#CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23F3N4O2/c1-11-13(14(22)24-15(23-11)18(19,20)21)6-5-12-7-9-25(10-8-12)16(26)27-17(2,3)4/h12H,7-10H2,1-4H3,(H2,22,23,24)
InChIKeyGMAMYXROFJBZIH-UHFFFAOYSA-N
XLogP3.38
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-YL]amino}piperidine-1-carboxylate
CID 50971536
t-butyl 2-methyl-4-(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-carboxylate
CID 66969237
tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969241
tert-butyl 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969533
tert-butyl 2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969657
tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969866
tert-butyl 2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969895
tert-butyl 2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66970065
tert-butyl 2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66970076
Tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 134364154
4-[2-[4-Amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid
CID 134364193
Tert-butyl 3-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 152498106

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate (CID 122624376) is tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate is Cc1nc(C(F)(F)F)nc(N)c1C#CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate?
The InChIKey is GMAMYXROFJBZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-11-13(14(22)24-15(23-11)18(19,20)21)6-5-12-7-9-25(10-8-12)16(26)27-17(2,3)4/h12H,7-10H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 122624376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).