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

C14H20BClN4O4 — CID 159571364

IUPACtert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate
SMILESCC(C)(C)OC(=O)B1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BClN4O4/c1-14(2,3)24-12(21)15-6-4-9(5-7-15)18-11-10(20(22)23)8-17-13(16)19-11/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyKUSIJFRQKSYPKG-UHFFFAOYSA-N
MW354.60 g/mol
LogP3.62
Rot. Bonds4

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

tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate (PubChem CID 159571364) has the molecular formula C14H20BClN4O4 and a molecular weight of 354.60 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate
PubChem CID159571364
Molecular FormulaC14H20BClN4O4
Molecular Weight354.60 g/mol
Exact Mass354.13
IUPAC Nametert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate
SMILESCC(C)(C)OC(=O)B1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BClN4O4/c1-14(2,3)24-12(21)15-6-4-9(5-7-15)18-11-10(20(22)23)8-17-13(16)19-11/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyKUSIJFRQKSYPKG-UHFFFAOYSA-N
XLogP3.62
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate (CID 159571364) is tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate is CC(C)(C)OC(=O)B1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate?
The InChIKey is KUSIJFRQKSYPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClN4O4/c1-14(2,3)24-12(21)15-6-4-9(5-7-15)18-11-10(20(22)23)8-17-13(16)19-11/h8-9H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate?
tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate has a molecular weight of 354.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-5-nitropyrimidin-4-yl)amino]borinane-1-carboxylate is sourced from PubChem (CID 159571364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).