tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate

C9H12BrN3O3 — CID 69088343

IUPACtert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]c(=O)ncc1Br
InChIInChI=1S/C9H12BrN3O3/c1-9(2,3)16-8(15)13-6-5(10)4-11-7(14)12-6/h4H,1-3H3,(H2,11,12,13,14,15)
InChIKeyHCCXLQWQFOUAQU-UHFFFAOYSA-N
MW290.12 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate

tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate (PubChem CID 69088343) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate
PubChem CID69088343
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Nametert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]c(=O)ncc1Br
InChIInChI=1S/C9H12BrN3O3/c1-9(2,3)16-8(15)13-6-5(10)4-11-7(14)12-6/h4H,1-3H3,(H2,11,12,13,14,15)
InChIKeyHCCXLQWQFOUAQU-UHFFFAOYSA-N
XLogP1.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
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tert-butyl N-(5-amino-1H-imidazol-2-yl)carbamate
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[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
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tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
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tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
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tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
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tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate (CID 69088343) is tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate is CC(C)(C)OC(=O)Nc1[nH]c(=O)ncc1Br.
What is the InChIKey of tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate?
The InChIKey is HCCXLQWQFOUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-9(2,3)16-8(15)13-6-5(10)4-11-7(14)12-6/h4H,1-3H3,(H2,11,12,13,14,15).
What are the key properties of tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate?
tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate has a molecular weight of 290.12 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate is sourced from PubChem (CID 69088343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).