2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C20H21ClN2O3 — CID 70687188

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESCC(C)C1N=C(c2ccc3c(c2)OCO3)CC(c2cc(Cl)ccc2O)N1
InChIInChI=1S/C20H21ClN2O3/c1-11(2)20-22-15(12-3-6-18-19(7-12)26-10-25-18)9-16(23-20)14-8-13(21)4-5-17(14)24/h3-8,11,16,20,23-24H,9-10H2,1-2H3
InChIKeySRVKWLXVSOAVPE-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.28
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 70687188) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
PubChem CID70687188
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESCC(C)C1N=C(c2ccc3c(c2)OCO3)CC(c2cc(Cl)ccc2O)N1
InChIInChI=1S/C20H21ClN2O3/c1-11(2)20-22-15(12-3-6-18-19(7-12)26-10-25-18)9-16(23-20)14-8-13(21)4-5-17(14)24/h3-8,11,16,20,23-24H,9-10H2,1-2H3
InChIKeySRVKWLXVSOAVPE-UHFFFAOYSA-N
XLogP4.28
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.28
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-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 70687188) is 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is CC(C)C1N=C(c2ccc3c(c2)OCO3)CC(c2cc(Cl)ccc2O)N1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The InChIKey is SRVKWLXVSOAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-11(2)20-22-15(12-3-6-18-19(7-12)26-10-25-18)9-16(23-20)14-8-13(21)4-5-17(14)24/h3-8,11,16,20,23-24H,9-10H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 372.85 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 70687188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).