2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H26N4O2 — CID 98075705

IUPAC2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H](NCC1=CCCOC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C18H26N4O2/c1-12(19-10-13-6-5-7-24-11-13)14-8-17(23)22-16(20-14)9-15(21-22)18(2,3)4/h6,8-9,12,19,21H,5,7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyHUWIRNMUIHVRDU-LBPRGKRZSA-N
MW330.43 g/mol
LogP2.32
Rot. Bonds4

About 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98075705) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98075705
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H](NCC1=CCCOC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C18H26N4O2/c1-12(19-10-13-6-5-7-24-11-13)14-8-17(23)22-16(20-14)9-15(21-22)18(2,3)4/h6,8-9,12,19,21H,5,7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyHUWIRNMUIHVRDU-LBPRGKRZSA-N
XLogP2.32
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98075705) is 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is C[C@H](NCC1=CCCOC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HUWIRNMUIHVRDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12(19-10-13-6-5-7-24-11-13)14-8-17(23)22-16(20-14)9-15(21-22)18(2,3)4/h6,8-9,12,19,21H,5,7,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 330.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(1S)-1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98075705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).