tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate

C12H16ClN5O4 — CID 90358991

IUPACtert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN5O4/c1-12(2,3)22-11(19)17-5-7(6-17)15-9-8(18(20)21)4-14-10(13)16-9/h4,7H,5-6H2,1-3H3,(H,14,15,16)
InChIKeyJZHUJTJJHGLOIV-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate (PubChem CID 90358991) has the molecular formula C12H16ClN5O4 and a molecular weight of 329.74 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
PubChem CID90358991
Molecular FormulaC12H16ClN5O4
Molecular Weight329.74 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN5O4/c1-12(2,3)22-11(19)17-5-7(6-17)15-9-8(18(20)21)4-14-10(13)16-9/h4,7H,5-6H2,1-3H3,(H,14,15,16)
InChIKeyJZHUJTJJHGLOIV-UHFFFAOYSA-N
XLogP2.07
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate
CID 159571364
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide
CID 158415225
2-chloro-N-(2,3-dimethylcyclopentyl)-5-nitropyrimidin-4-amine
CID 114043337
methyl 3-[(3-chloro-5-nitro-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385700
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
CID 118228890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate (CID 90358991) is tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate?
The InChIKey is JZHUJTJJHGLOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O4/c1-12(2,3)22-11(19)17-5-7(6-17)15-9-8(18(20)21)4-14-10(13)16-9/h4,7H,5-6H2,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate has a molecular weight of 329.74 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 90358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).