2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol

C24H30N2O3 — CID 5064989

IUPAC2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
SMILESCCCCCCC1(C)NC(c2ccc3c(c2)OCO3)=CC(c2ccccc2O)N1
InChIInChI=1S/C24H30N2O3/c1-3-4-5-8-13-24(2)25-19(17-11-12-22-23(14-17)29-16-28-22)15-20(26-24)18-9-6-7-10-21(18)27/h6-7,9-12,14-15,20,25-27H,3-5,8,13,16H2,1-2H3
InChIKeyCJMXYIBMAQBFBJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.08
Rot. Bonds7

About 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol

2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol (PubChem CID 5064989) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
PubChem CID5064989
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
SMILESCCCCCCC1(C)NC(c2ccc3c(c2)OCO3)=CC(c2ccccc2O)N1
InChIInChI=1S/C24H30N2O3/c1-3-4-5-8-13-24(2)25-19(17-11-12-22-23(14-17)29-16-28-22)15-20(26-24)18-9-6-7-10-21(18)27/h6-7,9-12,14-15,20,25-27H,3-5,8,13,16H2,1-2H3
InChIKeyCJMXYIBMAQBFBJ-UHFFFAOYSA-N
XLogP5.08
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol (CID 5064989) is 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol is CCCCCCC1(C)NC(c2ccc3c(c2)OCO3)=CC(c2ccccc2O)N1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The InChIKey is CJMXYIBMAQBFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-4-5-8-13-24(2)25-19(17-11-12-22-23(14-17)29-16-28-22)15-20(26-24)18-9-6-7-10-21(18)27/h6-7,9-12,14-15,20,25-27H,3-5,8,13,16H2,1-2H3.
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol has a molecular weight of 394.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol is sourced from PubChem (CID 5064989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).