ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C18H21N7O2 — CID 19142199

IUPACethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-n3nnc4ccccc43)c2N)CC1
InChIInChI=1S/C18H21N7O2/c1-2-27-18(26)12-7-9-24(10-8-12)16-15(19)17(21-11-20-16)25-14-6-4-3-5-13(14)22-23-25/h3-6,11-12H,2,7-10,19H2,1H3
InChIKeyBKXGCLKNYCPRNU-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.57
Rot. Bonds4

About ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19142199) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19142199
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Nameethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-n3nnc4ccccc43)c2N)CC1
InChIInChI=1S/C18H21N7O2/c1-2-27-18(26)12-7-9-24(10-8-12)16-15(19)17(21-11-20-16)25-14-6-4-3-5-13(14)22-23-25/h3-6,11-12H,2,7-10,19H2,1H3
InChIKeyBKXGCLKNYCPRNU-UHFFFAOYSA-N
XLogP1.57
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
ethyl 1-(5-amino-6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxylate
CID 19142197
4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139045
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 1-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142167
ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19142199) is ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(-n3nnc4ccccc43)c2N)CC1.
What is the InChIKey of ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is BKXGCLKNYCPRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-27-18(26)12-7-9-24(10-8-12)16-15(19)17(21-11-20-16)25-14-6-4-3-5-13(14)22-23-25/h3-6,11-12H,2,7-10,19H2,1H3.
What are the key properties of ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19142199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).