2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C21H26N2O3 — CID 23885609

IUPAC2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1ccc(C2=NC(C(C)C)NC(c3ccccc3O)C2)cc1OC
InChIInChI=1S/C21H26N2O3/c1-13(2)21-22-16(14-9-10-19(25-3)20(11-14)26-4)12-17(23-21)15-7-5-6-8-18(15)24/h5-11,13,17,21,23-24H,12H2,1-4H3
InChIKeyVFMYTZIUNYXPKQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.92
Rot. Bonds5

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

2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 23885609) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID23885609
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1ccc(C2=NC(C(C)C)NC(c3ccccc3O)C2)cc1OC
InChIInChI=1S/C21H26N2O3/c1-13(2)21-22-16(14-9-10-19(25-3)20(11-14)26-4)12-17(23-21)15-7-5-6-8-18(15)24/h5-11,13,17,21,23-24H,12H2,1-4H3
InChIKeyVFMYTZIUNYXPKQ-UHFFFAOYSA-N
XLogP3.92
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 23885609) is 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=NC(C(C)C)NC(c3ccccc3O)C2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is VFMYTZIUNYXPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)21-22-16(14-9-10-19(25-3)20(11-14)26-4)12-17(23-21)15-7-5-6-8-18(15)24/h5-11,13,17,21,23-24H,12H2,1-4H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 354.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 23885609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).