tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate

C18H23FN6O3 — CID 166859868

IUPACtert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ncc(C=O)n1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C18H23FN6O3/c1-12-20-9-13(11-26)25(12)15-14(19)10-21-16(22-15)23-5-7-24(8-6-23)17(27)28-18(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyHFSRYUNIAGSGLK-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 166859868) has the molecular formula C18H23FN6O3 and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID166859868
Molecular FormulaC18H23FN6O3
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC Nametert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ncc(C=O)n1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C18H23FN6O3/c1-12-20-9-13(11-26)25(12)15-14(19)10-21-16(22-15)23-5-7-24(8-6-23)17(27)28-18(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyHFSRYUNIAGSGLK-UHFFFAOYSA-N
XLogP1.98
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 166859868) is tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate is Cc1ncc(C=O)n1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F.
What is the InChIKey of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is HFSRYUNIAGSGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O3/c1-12-20-9-13(11-26)25(12)15-14(19)10-21-16(22-15)23-5-7-24(8-6-23)17(27)28-18(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-4-(5-formyl-2-methylimidazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166859868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).