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

C17H24FN7O2 — CID 167435927

IUPACtert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1nc(CF)nc1-c1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H24FN7O2/c1-17(2,3)27-16(26)25-9-7-24(8-10-25)15-19-6-5-12(20-15)14-21-13(11-18)22-23(14)4/h5-6H,7-11H2,1-4H3
InChIKeyCWLOMHRSIKPMIV-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.80
Rot. Bonds3

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

tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167435927) has the molecular formula C17H24FN7O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167435927
Molecular FormulaC17H24FN7O2
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1nc(CF)nc1-c1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H24FN7O2/c1-17(2,3)27-16(26)25-9-7-24(8-10-25)15-19-6-5-12(20-15)14-21-13(11-18)22-23(14)4/h5-6H,7-11H2,1-4H3
InChIKeyCWLOMHRSIKPMIV-UHFFFAOYSA-N
XLogP1.80
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-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

4-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 647029
(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
2-(3,3-difluoropiperidin-1-yl)-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine
CID 50977333
1-(4-(6-(3-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)butan-1-one
CID 70702906
1-(4-(6-(3-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 70703170
Tert-butyl 4-[4-(trifluoromethyl)pyrimidin-2-YL]piperazine-1-carboxylate
CID 53418181
Tert-butyl 1-[2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 68210981
tert-butyl (4S)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70812763
Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71538934
Tert-butyl 5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 77927593
Tert-butyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 89728279
tert-butyl 3-(5-fluoropyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 167435927) is tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is Cn1nc(CF)nc1-c1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is CWLOMHRSIKPMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN7O2/c1-17(2,3)27-16(26)25-9-7-24(8-10-25)15-19-6-5-12(20-15)14-21-13(11-18)22-23(14)4/h5-6H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167435927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).