tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate

C12H15ClN4O3 — CID 138595647

IUPACtert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)n2)C1=O
InChIInChI=1S/C12H15ClN4O3/c1-12(2,3)20-11(19)17-7-6-16(10(17)18)8-4-5-14-9(13)15-8/h4-5H,6-7H2,1-3H3
InChIKeyNZVFNPNHSYIRCY-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate

tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate (PubChem CID 138595647) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
PubChem CID138595647
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Nametert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)n2)C1=O
InChIInChI=1S/C12H15ClN4O3/c1-12(2,3)20-11(19)17-7-6-16(10(17)18)8-4-5-14-9(13)15-8/h4-5H,6-7H2,1-3H3
InChIKeyNZVFNPNHSYIRCY-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1-methylpyrazol-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 118060737
tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 59277172
tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138595667
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate
CID 138595629
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate (CID 138595647) is tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)n2)C1=O.
What is the InChIKey of tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate?
The InChIKey is NZVFNPNHSYIRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-12(2,3)20-11(19)17-7-6-16(10(17)18)8-4-5-14-9(13)15-8/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate?
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 138595647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).