tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate

C18H26ClN5O2 — CID 177318011

IUPACtert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N3CC4CC4C3)nc(Cl)n2)CC1
InChIInChI=1S/C18H26ClN5O2/c1-18(2,3)26-17(25)23-6-4-22(5-7-23)14-9-15(21-16(19)20-14)24-10-12-8-13(12)11-24/h9,12-13H,4-8,10-11H2,1-3H3
InChIKeyYERAFBMRCITOFU-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 177318011) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID177318011
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N3CC4CC4C3)nc(Cl)n2)CC1
InChIInChI=1S/C18H26ClN5O2/c1-18(2,3)26-17(25)23-6-4-22(5-7-23)14-9-15(21-16(19)20-14)24-10-12-8-13(12)11-24/h9,12-13H,4-8,10-11H2,1-3H3
InChIKeyYERAFBMRCITOFU-UHFFFAOYSA-N
XLogP2.64
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
CID 159943252
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(4-fluoro-6-trimethylstannyl-2-pyridinyl)piperazine-1-carboxylate
CID 178042562
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate (CID 177318011) is tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N3CC4CC4C3)nc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is YERAFBMRCITOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c1-18(2,3)26-17(25)23-6-4-22(5-7-23)14-9-15(21-16(19)20-14)24-10-12-8-13(12)11-24/h9,12-13H,4-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177318011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).