tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate

C18H28N4O3 — CID 130205337

IUPACtert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate
SMILESCCCCN(Cc1cc2nc(C)c(C)c(=O)n2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O3/c1-7-8-9-21(17(24)25-18(4,5)6)11-14-10-15-19-13(3)12(2)16(23)22(15)20-14/h10,20H,7-9,11H2,1-6H3
InChIKeyHYLFANRTBVYREY-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate

tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate (PubChem CID 130205337) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate
PubChem CID130205337
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate
SMILESCCCCN(Cc1cc2nc(C)c(C)c(=O)n2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O3/c1-7-8-9-21(17(24)25-18(4,5)6)11-14-10-15-19-13(3)12(2)16(23)22(15)20-14/h10,20H,7-9,11H2,1-6H3
InChIKeyHYLFANRTBVYREY-UHFFFAOYSA-N
XLogP3.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate (CID 130205337) is tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate is CCCCN(Cc1cc2nc(C)c(C)c(=O)n2[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate?
The InChIKey is HYLFANRTBVYREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-7-8-9-21(17(24)25-18(4,5)6)11-14-10-15-19-13(3)12(2)16(23)22(15)20-14/h10,20H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate?
tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)methyl]carbamate is sourced from PubChem (CID 130205337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).