2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

C20H23ClN2O2 — CID 20970320

IUPAC2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCCCC1N=C(c2ccc(Cl)cc2)CC(c2cccc(OC)c2O)N1
InChIInChI=1S/C20H23ClN2O2/c1-3-5-19-22-16(13-8-10-14(21)11-9-13)12-17(23-19)15-6-4-7-18(25-2)20(15)24/h4,6-11,17,19,23-24H,3,5,12H2,1-2H3
InChIKeyLAZVGJDCHPMVOR-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.70
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol

2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (PubChem CID 20970320) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
PubChem CID20970320
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol
SMILESCCCC1N=C(c2ccc(Cl)cc2)CC(c2cccc(OC)c2O)N1
InChIInChI=1S/C20H23ClN2O2/c1-3-5-19-22-16(13-8-10-14(21)11-9-13)12-17(23-19)15-6-4-7-18(25-2)20(15)24/h4,6-11,17,19,23-24H,3,5,12H2,1-2H3
InChIKeyLAZVGJDCHPMVOR-UHFFFAOYSA-N
XLogP4.70
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol (CID 20970320) is 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is CCCC1N=C(c2ccc(Cl)cc2)CC(c2cccc(OC)c2O)N1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
The InChIKey is LAZVGJDCHPMVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-3-5-19-22-16(13-8-10-14(21)11-9-13)12-17(23-19)15-6-4-7-18(25-2)20(15)24/h4,6-11,17,19,23-24H,3,5,12H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol?
2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol has a molecular weight of 358.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 20970320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).