tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione

C18H23Cl3N4O4 — CID 178181740

IUPACtert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)(C)OC(=O)Nc1ccncc1C1(Cl)CC1.CC1(C)C(=O)N(Cl)C(=O)N1Cl
InChIInChI=1S/C13H17ClN2O2.C5H6Cl2N2O2/c1-12(2,3)18-11(17)16-10-4-7-15-8-9(10)13(14)5-6-13;1-5(2)3(10)8(6)4(11)9(5)7/h4,7-8H,5-6H2,1-3H3,(H,15,16,17);1-2H3
InChIKeyJSJWYSPORAKUTI-UHFFFAOYSA-N
MW465.77 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione

tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 178181740) has the molecular formula C18H23Cl3N4O4 and a molecular weight of 465.77 g/mol. Its IUPAC name is tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Nametert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
PubChem CID178181740
Molecular FormulaC18H23Cl3N4O4
Molecular Weight465.77 g/mol
Exact Mass464.08
IUPAC Nametert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)(C)OC(=O)Nc1ccncc1C1(Cl)CC1.CC1(C)C(=O)N(Cl)C(=O)N1Cl
InChIInChI=1S/C13H17ClN2O2.C5H6Cl2N2O2/c1-12(2,3)18-11(17)16-10-4-7-15-8-9(10)13(14)5-6-13;1-5(2)3(10)8(6)4(11)9(5)7/h4,7-8H,5-6H2,1-3H3,(H,15,16,17);1-2H3
InChIKeyJSJWYSPORAKUTI-UHFFFAOYSA-N
XLogP4.99
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.77
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
CID 171497546
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[4-(6-chloropyridazin-3-yl)-3-pyridinyl]carbamate
CID 177188563
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
CID 68898452
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213488
tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate
CID 175590738
tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
CID 86603563
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione (CID 178181740) is tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione is CC(C)(C)OC(=O)Nc1ccncc1C1(Cl)CC1.CC1(C)C(=O)N(Cl)C(=O)N1Cl.
What is the InChIKey of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is JSJWYSPORAKUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C5H6Cl2N2O2/c1-12(2,3)18-11(17)16-10-4-7-15-8-9(10)13(14)5-6-13;1-5(2)3(10)8(6)4(11)9(5)7/h4,7-8H,5-6H2,1-3H3,(H,15,16,17);1-2H3.
What are the key properties of tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione?
tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 465.77 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate;1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 178181740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).