tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate

C23H29FN6O4 — CID 146146932

IUPACtert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccc(F)cc4)COC3)cn2)CC1
InChIInChI=1S/C23H29FN6O4/c1-22(2,3)34-21(32)30-10-8-29(9-11-30)19-25-12-18(13-26-19)27-20(31)28-23(14-33-15-23)16-4-6-17(24)7-5-16/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,27,28,31)
InChIKeyWIMXNIAUUSQRGF-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 146146932) has the molecular formula C23H29FN6O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID146146932
Molecular FormulaC23H29FN6O4
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Nametert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccc(F)cc4)COC3)cn2)CC1
InChIInChI=1S/C23H29FN6O4/c1-22(2,3)34-21(32)30-10-8-29(9-11-30)19-25-12-18(13-26-19)27-20(31)28-23(14-33-15-23)16-4-6-17(24)7-5-16/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,27,28,31)
InChIKeyWIMXNIAUUSQRGF-UHFFFAOYSA-N
XLogP2.72
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 146146932) is tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccc(F)cc4)COC3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is WIMXNIAUUSQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4/c1-22(2,3)34-21(32)30-10-8-29(9-11-30)19-25-12-18(13-26-19)27-20(31)28-23(14-33-15-23)16-4-6-17(24)7-5-16/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,27,28,31).
What are the key properties of tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146146932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).