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

C25H26N2O3 — CID 15995490

IUPAC2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2ccccc2O)N1
InChIInChI=1S/C25H26N2O3/c1-3-30-24-11-7-5-9-20(24)25-26-21(17-12-14-18(29-2)15-13-17)16-22(27-25)19-8-4-6-10-23(19)28/h4-15,22,25,27-28H,3,16H2,1-2H3
InChIKeyKZCJJZRQAGPNKE-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.02
Rot. Bonds6

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

2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 15995490) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID15995490
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2ccccc2O)N1
InChIInChI=1S/C25H26N2O3/c1-3-30-24-11-7-5-9-20(24)25-26-21(17-12-14-18(29-2)15-13-17)16-22(27-25)19-8-4-6-10-23(19)28/h4-15,22,25,27-28H,3,16H2,1-2H3
InChIKeyKZCJJZRQAGPNKE-UHFFFAOYSA-N
XLogP5.02
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.02
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-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 15995490) is 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2ccccc2O)N1.
What is the InChIKey of 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is KZCJJZRQAGPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-3-30-24-11-7-5-9-20(24)25-26-21(17-12-14-18(29-2)15-13-17)16-22(27-25)19-8-4-6-10-23(19)28/h4-15,22,25,27-28H,3,16H2,1-2H3.
What are the key properties of 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 402.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 15995490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).