2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C24H22N2O4 — CID 15995509

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1ccccc1C1N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIInChI=1S/C24H22N2O4/c1-28-21-9-5-3-7-17(21)24-25-18(15-10-11-22-23(12-15)30-14-29-22)13-19(26-24)16-6-2-4-8-20(16)27/h2-12,19,24,26-27H,13-14H2,1H3
InChIKeyMCGSBSXAMIYDJG-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.35
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 15995509) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID15995509
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1ccccc1C1N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIInChI=1S/C24H22N2O4/c1-28-21-9-5-3-7-17(21)24-25-18(15-10-11-22-23(12-15)30-14-29-22)13-19(26-24)16-6-2-4-8-20(16)27/h2-12,19,24,26-27H,13-14H2,1H3
InChIKeyMCGSBSXAMIYDJG-UHFFFAOYSA-N
XLogP4.35
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 15995509) is 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccccc1C1N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is MCGSBSXAMIYDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-28-21-9-5-3-7-17(21)24-25-18(15-10-11-22-23(12-15)30-14-29-22)13-19(26-24)16-6-2-4-8-20(16)27/h2-12,19,24,26-27H,13-14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 402.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 15995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).