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

C17H22FN7O3 — CID 167435908

IUPACtert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1nc(C=O)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C17H22FN7O3/c1-17(2,3)28-16(27)25-7-5-24(6-8-25)15-19-9-11(18)13(21-15)14-20-12(10-26)22-23(14)4/h9-10H,5-8H2,1-4H3
InChIKeyLSGLEMIQRPUZNS-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.28
Rot. Bonds3

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

tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167435908) has the molecular formula C17H22FN7O3 and a molecular weight of 391.41 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167435908
Molecular FormulaC17H22FN7O3
Molecular Weight391.41 g/mol
Exact Mass391.18
IUPAC Nametert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1nc(C=O)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C17H22FN7O3/c1-17(2,3)28-16(27)25-7-5-24(6-8-25)15-19-9-11(18)13(21-15)14-20-12(10-26)22-23(14)4/h9-10H,5-8H2,1-4H3
InChIKeyLSGLEMIQRPUZNS-UHFFFAOYSA-N
XLogP1.28
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-fluoro-4-(5-formyl-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167435908) is tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate is Cn1nc(C=O)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F.
What is the InChIKey of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is LSGLEMIQRPUZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7O3/c1-17(2,3)28-16(27)25-7-5-24(6-8-25)15-19-9-11(18)13(21-15)14-20-12(10-26)22-23(14)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-4-(5-formyl-2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167435908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).