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

C27H30N2O4 — CID 20970403

IUPAC2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2cccc(OCC)c2O)N1
InChIInChI=1S/C27H30N2O4/c1-4-32-24-11-7-6-9-21(24)27-28-22(18-13-15-19(31-3)16-14-18)17-23(29-27)20-10-8-12-25(26(20)30)33-5-2/h6-16,23,27,29-30H,4-5,17H2,1-3H3
InChIKeyTVJMNNXMASTRCB-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.42
Rot. Bonds8

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

2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970403) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970403
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2cccc(OCC)c2O)N1
InChIInChI=1S/C27H30N2O4/c1-4-32-24-11-7-6-9-21(24)27-28-22(18-13-15-19(31-3)16-14-18)17-23(29-27)20-10-8-12-25(26(20)30)33-5-2/h6-16,23,27,29-30H,4-5,17H2,1-3H3
InChIKeyTVJMNNXMASTRCB-UHFFFAOYSA-N
XLogP5.42
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.42
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-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970403) is 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2cccc(OCC)c2O)N1.
What is the InChIKey of 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is TVJMNNXMASTRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-32-24-11-7-6-9-21(24)27-28-22(18-13-15-19(31-3)16-14-18)17-23(29-27)20-10-8-12-25(26(20)30)33-5-2/h6-16,23,27,29-30H,4-5,17H2,1-3H3.
What are the key properties of 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 446.55 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).