tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate

C20H24ClFN4O2 — CID 56658809

IUPACtert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-20(2,3)28-19(27)26-8-6-25(7-9-26)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3
InChIKeyJEQWEYOCILCYBN-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (PubChem CID 56658809) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
PubChem CID56658809
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Nametert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-20(2,3)28-19(27)26-8-6-25(7-9-26)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3
InChIKeyJEQWEYOCILCYBN-UHFFFAOYSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 59570440
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
CID 56672635
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 9-[1-(4-chloro-2-fluorophenyl)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 171827036
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (CID 56658809) is tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The InChIKey is JEQWEYOCILCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c1-20(2,3)28-19(27)26-8-6-25(7-9-26)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56658809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).