tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate

C18H26FN5O4 — CID 167435953

IUPACtert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC1CN(C(=O)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)C1
InChIInChI=1S/C18H26FN5O4/c1-18(2,3)28-17(26)23-7-5-22(6-8-23)16-20-9-13(19)14(21-16)15(25)24-10-12(11-24)27-4/h9,12H,5-8,10-11H2,1-4H3
InChIKeyHYRWXYYINVJLLX-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.14
Rot. Bonds3

About tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167435953) has the molecular formula C18H26FN5O4 and a molecular weight of 395.44 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167435953
Molecular FormulaC18H26FN5O4
Molecular Weight395.44 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOC1CN(C(=O)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)C1
InChIInChI=1S/C18H26FN5O4/c1-18(2,3)28-17(26)23-7-5-22(6-8-23)16-20-9-13(19)14(21-16)15(25)24-10-12(11-24)27-4/h9,12H,5-8,10-11H2,1-4H3
InChIKeyHYRWXYYINVJLLX-UHFFFAOYSA-N
XLogP1.14
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)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-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167435953) is tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate is COC1CN(C(=O)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)C1.
What is the InChIKey of tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is HYRWXYYINVJLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O4/c1-18(2,3)28-17(26)23-7-5-22(6-8-23)16-20-9-13(19)14(21-16)15(25)24-10-12(11-24)27-4/h9,12H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-4-(3-methoxyazetidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167435953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).