tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate

C18H25FN6O2 — CID 168824124

IUPACtert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(C)n(-c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)n1
InChIInChI=1S/C18H25FN6O2/c1-12-10-13(2)25(22-12)15-14(19)11-20-16(21-15)23-6-8-24(9-7-23)17(26)27-18(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyYXWFXMCJWBXZIH-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 168824124) has the molecular formula C18H25FN6O2 and a molecular weight of 376.44 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID168824124
Molecular FormulaC18H25FN6O2
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(C)n(-c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)n1
InChIInChI=1S/C18H25FN6O2/c1-12-10-13(2)25(22-12)15-14(19)11-20-16(21-15)23-6-8-24(9-7-23)17(26)27-18(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyYXWFXMCJWBXZIH-UHFFFAOYSA-N
XLogP2.48
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
CID 168824077
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
CID 178002085
CID 178002085
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 47033792
tert-butyl 4-[13-[(3,4-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-yl]piperazine-1-carboxylate
CID 67308005
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(1,5-dimethylimidazol-2-yl)piperazine-1-carboxylate
CID 169219695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate (CID 168824124) is tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(C)n(-c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)n1.
What is the InChIKey of tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is YXWFXMCJWBXZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O2/c1-12-10-13(2)25(22-12)15-14(19)11-20-16(21-15)23-6-8-24(9-7-23)17(26)27-18(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168824124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).