2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one

C23H24N4O3 — CID 60525647

IUPAC2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)n1cc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C23H24N4O3/c1-23(2,3)26-14-15(13-24-26)21-25-18-7-5-4-6-17(18)22(28)27(21)16-8-9-19-20(12-16)30-11-10-29-19/h4-9,12-14,21,25H,10-11H2,1-3H3
InChIKeyUHTUEHFPSKGVRH-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.18
Rot. Bonds2

About 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one

2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 60525647) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
PubChem CID60525647
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)n1cc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C23H24N4O3/c1-23(2,3)26-14-15(13-24-26)21-25-18-7-5-4-6-17(18)22(28)27(21)16-8-9-19-20(12-16)30-11-10-29-19/h4-9,12-14,21,25H,10-11H2,1-3H3
InChIKeyUHTUEHFPSKGVRH-UHFFFAOYSA-N
XLogP4.18
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one (CID 60525647) is 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one is CC(C)(C)n1cc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is UHTUEHFPSKGVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-23(2,3)26-14-15(13-24-26)21-25-18-7-5-4-6-17(18)22(28)27(21)16-8-9-19-20(12-16)30-11-10-29-19/h4-9,12-14,21,25H,10-11H2,1-3H3.
What are the key properties of 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?
2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 404.47 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 60525647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).