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

C17H24FN7O2 — CID 168824077

IUPACtert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(C)n(-c2ncc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C17H24FN7O2/c1-11-20-12(2)25(22-11)15-19-10-13(18)14(21-15)23-6-8-24(9-7-23)16(26)27-17(3,4)5/h10H,6-9H2,1-5H3
InChIKeyBPOOCUKFSHIRMM-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.87
Rot. Bonds2

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

tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 168824077) has the molecular formula C17H24FN7O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID168824077
Molecular FormulaC17H24FN7O2
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(C)n(-c2ncc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C17H24FN7O2/c1-11-20-12(2)25(22-11)15-19-10-13(18)14(21-15)23-6-8-24(9-7-23)16(26)27-17(3,4)5/h10H,6-9H2,1-5H3
InChIKeyBPOOCUKFSHIRMM-UHFFFAOYSA-N
XLogP1.87
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
CID 168824124
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
CID 178002085
CID 178002085
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 159519606
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate (CID 168824077) is tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate is Cc1nc(C)n(-c2ncc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)n1.
What is the InChIKey of tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BPOOCUKFSHIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN7O2/c1-11-20-12(2)25(22-11)15-19-10-13(18)14(21-15)23-6-8-24(9-7-23)16(26)27-17(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168824077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).