tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H20ClN3O5 — CID 123547852

IUPACtert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Cl)c(C=O)n1
InChIInChI=1S/C15H20ClN3O5/c1-14(2,3)23-12(21)19(13(22)24-15(4,5)6)11-17-7-9(16)10(8-20)18-11/h7-8H,1-6H3
InChIKeyKCUFPXUSFLVOOE-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123547852) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123547852
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Nametert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Cl)c(C=O)n1
InChIInChI=1S/C15H20ClN3O5/c1-14(2,3)23-12(21)19(13(22)24-15(4,5)6)11-17-7-9(16)10(8-20)18-11/h7-8H,1-6H3
InChIKeyKCUFPXUSFLVOOE-UHFFFAOYSA-N
XLogP3.62
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123547852) is tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Cl)c(C=O)n1.
What is the InChIKey of tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KCUFPXUSFLVOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-14(2,3)23-12(21)19(13(22)24-15(4,5)6)11-17-7-9(16)10(8-20)18-11/h7-8H,1-6H3.
What are the key properties of tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 357.79 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123547852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).