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

C18H25FN6O2 — CID 163866853

IUPACtert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cnn(C)c1-c1ncc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H25FN6O2/c1-12-10-21-23(5)14(12)15-20-11-13(19)16(22-15)24-6-8-25(9-7-24)17(26)27-18(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyPHJRMXSXFMNMBC-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.38
Rot. Bonds2

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

tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 163866853) has the molecular formula C18H25FN6O2 and a molecular weight of 376.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID163866853
Molecular FormulaC18H25FN6O2
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cnn(C)c1-c1ncc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H25FN6O2/c1-12-10-21-23(5)14(12)15-20-11-13(19)16(22-15)24-6-8-25(9-7-24)17(26)27-18(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyPHJRMXSXFMNMBC-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 1-[2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 68210981
Tert-butyl 2-[2-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 89728279
Tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89992326
(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 121483993
tert-butyl 3-(5-fluoropyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419965
tert-butyl 3-(5-fluoro-4-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419970
tert-butyl (6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420029
tert-butyl N-ethyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 122491091
tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 122491110
Tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 144548217
Tert-butyl 4-[5-[4-amino-3-(difluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146598972
3-[3-[[5-(Difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 155270250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate (CID 163866853) is tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate is Cc1cnn(C)c1-c1ncc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PHJRMXSXFMNMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O2/c1-12-10-21-23(5)14(12)15-20-11-13(19)16(22-15)24-6-8-25(9-7-24)17(26)27-18(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163866853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).