[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol

C23H24N2O3 — CID 16749437

IUPAC[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESCC(C)(C)c1ccc(-c2cc(C(O)c3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C23H24N2O3/c1-23(2,3)17-7-4-15(5-8-17)18-13-19(25-14-24-18)22(26)16-6-9-20-21(12-16)28-11-10-27-20/h4-9,12-14,22,26H,10-11H2,1-3H3
InChIKeyCWMVXDSHBLIQRK-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.29
Rot. Bonds3

About [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol

[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (PubChem CID 16749437) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.

Molecular Properties

Compound Name[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
PubChem CID16749437
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESCC(C)(C)c1ccc(-c2cc(C(O)c3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C23H24N2O3/c1-23(2,3)17-7-4-15(5-8-17)18-13-19(25-14-24-18)22(26)16-6-9-20-21(12-16)28-11-10-27-20/h4-9,12-14,22,26H,10-11H2,1-3H3
InChIKeyCWMVXDSHBLIQRK-UHFFFAOYSA-N
XLogP4.29
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylpyrimidin-4-yl)methanol
CID 115527889
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
CID 107978320
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxy-2-pyridinyl)methanol
CID 103348038
3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 82140141
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614
(4-chloro-1-methylpyrazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 114634286
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769409
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide
CID 137152156

Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The IUPAC name of [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (CID 16749437) is [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.
What is the SMILES notation for [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The canonical SMILES for [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is CC(C)(C)c1ccc(-c2cc(C(O)c3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The InChIKey is CWMVXDSHBLIQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-23(2,3)17-7-4-15(5-8-17)18-13-19(25-14-24-18)22(26)16-6-9-20-21(12-16)28-11-10-27-20/h4-9,12-14,22,26H,10-11H2,1-3H3.
What are the key properties of [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol has a molecular weight of 376.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is sourced from PubChem (CID 16749437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).