tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H35N5O6 — CID 154678212

IUPACtert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C23H35N5O6/c1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,26,27)
InChIKeyQMCQTQFSGULWPG-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154678212) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154678212
Molecular FormulaC23H35N5O6
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Nametert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C23H35N5O6/c1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,26,27)
InChIKeyQMCQTQFSGULWPG-UHFFFAOYSA-N
XLogP4.48
TPSA128.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154678212) is tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOC(Cc1c(-c2cn[nH]c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QMCQTQFSGULWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-9-31-17(32-10-2)11-16-18(15-12-26-27-13-15)24-14-25-19(16)28(20(29)33-22(3,4)5)21(30)34-23(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,26,27).
What are the key properties of tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 477.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154678212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).