tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate

C17H21FN8O2 — CID 167435916

IUPACtert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1nc(C#N)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C17H21FN8O2/c1-17(2,3)28-16(27)26-7-5-25(6-8-26)15-20-10-11(18)13(22-15)14-21-12(9-19)23-24(14)4/h10H,5-8H2,1-4H3
InChIKeyXMETVMXRXHXNFE-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.34
Rot. Bonds2

About tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167435916) has the molecular formula C17H21FN8O2 and a molecular weight of 388.41 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167435916
Molecular FormulaC17H21FN8O2
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Nametert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1nc(C#N)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C17H21FN8O2/c1-17(2,3)28-16(27)26-7-5-25(6-8-26)15-20-10-11(18)13(22-15)14-21-12(9-19)23-24(14)4/h10H,5-8H2,1-4H3
InChIKeyXMETVMXRXHXNFE-UHFFFAOYSA-N
XLogP1.34
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate (CID 167435916) is tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate is Cn1nc(C#N)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F.
What is the InChIKey of tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is XMETVMXRXHXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN8O2/c1-17(2,3)28-16(27)26-7-5-25(6-8-26)15-20-10-11(18)13(22-15)14-21-12(9-19)23-24(14)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-cyano-2-methyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167435916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).