tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate

C12H17N3O3 — CID 140897159

IUPACtert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
SMILESCC(=O)c1cnc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H17N3O3/c1-8(16)9-6-13-10(14-7-9)15(5)11(17)18-12(2,3)4/h6-7H,1-5H3
InChIKeyMNXGJXWPPJNBIM-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate

tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate (PubChem CID 140897159) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
PubChem CID140897159
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
SMILESCC(=O)c1cnc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H17N3O3/c1-8(16)9-6-13-10(14-7-9)15(5)11(17)18-12(2,3)4/h6-7H,1-5H3
InChIKeyMNXGJXWPPJNBIM-UHFFFAOYSA-N
XLogP2.05
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
1-[2-(dimethylamino)pyrimidin-5-yl]ethanone
CID 45086334
tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 167248602
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-methyl-N-(1H-pyrrolo[3,2-c]pyridin-6-yl)carbamate
CID 118988175
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl N-methyl-N-[5-(methylaminomethyl)-2-pyridinyl]carbamate
CID 145198356
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid
CID 165463164
tert-butyl N-(6-ethyl-2-pyridinyl)-N-methylcarbamate
CID 58695834
tert-butyl N-methyl-N-(1H-pyrrolo[2,3-c]pyridin-5-yl)carbamate
CID 76849185
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate (CID 140897159) is tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate is CC(=O)c1cnc(N(C)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate?
The InChIKey is MNXGJXWPPJNBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(16)9-6-13-10(14-7-9)15(5)11(17)18-12(2,3)4/h6-7H,1-5H3.
What are the key properties of tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate?
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate has a molecular weight of 251.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate is sourced from PubChem (CID 140897159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).