4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine

C23H24N2O2 — CID 16749545

IUPAC4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine
SMILESCC(C)(C)c1ccc(-c2cc(Cc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C23H24N2O2/c1-23(2,3)18-7-5-17(6-8-18)20-14-19(24-15-25-20)12-16-4-9-21-22(13-16)27-11-10-26-21/h4-9,13-15H,10-12H2,1-3H3
InChIKeyJXVJBWRJQBMXHZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.80
Rot. Bonds3

About 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine

4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine (PubChem CID 16749545) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine
PubChem CID16749545
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine
SMILESCC(C)(C)c1ccc(-c2cc(Cc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C23H24N2O2/c1-23(2,3)18-7-5-17(6-8-18)20-14-19(24-15-25-20)12-16-4-9-21-22(13-16)27-11-10-26-21/h4-9,13-15H,10-12H2,1-3H3
InChIKeyJXVJBWRJQBMXHZ-UHFFFAOYSA-N
XLogP4.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine?
The IUPAC name of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine (CID 16749545) is 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine is CC(C)(C)c1ccc(-c2cc(Cc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine?
The InChIKey is JXVJBWRJQBMXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-23(2,3)18-7-5-17(6-8-18)20-14-19(24-15-25-20)12-16-4-9-21-22(13-16)27-11-10-26-21/h4-9,13-15H,10-12H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine?
4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine has a molecular weight of 360.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidine is sourced from PubChem (CID 16749545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).