tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate

C14H21F2N5O2 — CID 167335065

IUPACtert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(N)n2)CC1C(F)F
InChIInChI=1S/C14H21F2N5O2/c1-14(2,3)23-13(22)21-7-6-20(8-9(21)11(15)16)12-18-5-4-10(17)19-12/h4-5,9,11H,6-8H2,1-3H3,(H2,17,18,19)
InChIKeyZJOUSOVRLYGRBD-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate (PubChem CID 167335065) has the molecular formula C14H21F2N5O2 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate
PubChem CID167335065
Molecular FormulaC14H21F2N5O2
Molecular Weight329.35 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(N)n2)CC1C(F)F
InChIInChI=1S/C14H21F2N5O2/c1-14(2,3)23-13(22)21-7-6-20(8-9(21)11(15)16)12-18-5-4-10(17)19-12/h4-5,9,11H,6-8H2,1-3H3,(H2,17,18,19)
InChIKeyZJOUSOVRLYGRBD-UHFFFAOYSA-N
XLogP1.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 155722577
methyl 1-(4-aminopyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 116797068
tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate
CID 166395241
(4R)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 129271149
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 165390561
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 141201455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate (CID 167335065) is tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc(N)n2)CC1C(F)F.
What is the InChIKey of tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate?
The InChIKey is ZJOUSOVRLYGRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O2/c1-14(2,3)23-13(22)21-7-6-20(8-9(21)11(15)16)12-18-5-4-10(17)19-12/h4-5,9,11H,6-8H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167335065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).