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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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).