tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate

C12H16BrN3O2 — CID 67508268

IUPACtert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC1)C2=NC=C(C=N2)Br
InChIInChI=1S/C12H16BrN3O2/c1-11(2,3)18-10(17)16-12(4-5-12)9-14-6-8(13)7-15-9/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyGNXMOPWLBKTBTB-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate

tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate (PubChem CID 67508268) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate
PubChem CID67508268
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Nametert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC1)C2=NC=C(C=N2)Br
InChIInChI=1S/C12H16BrN3O2/c1-11(2,3)18-10(17)16-12(4-5-12)9-14-6-8(13)7-15-9/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyGNXMOPWLBKTBTB-UHFFFAOYSA-N
XLogP1.80
TPSA64.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity318

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]-N-methylcarbamate
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tert-butyl N-(5-bromopyrimidin-4-yl)carbamate
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tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
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tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
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CID 76735918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate (CID 67508268) is tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(CC1)C2=NC=C(C=N2)Br.
What is the InChIKey of tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate?
The InChIKey is GNXMOPWLBKTBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-11(2,3)18-10(17)16-12(4-5-12)9-14-6-8(13)7-15-9/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate?
tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate has a molecular weight of 314.18 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate is sourced from PubChem (CID 67508268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).