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

C20H23ClN2O2 — CID 20970279

IUPAC4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1cccc(C2=NC(C(C)C)NC(c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C20H23ClN2O2/c1-12(2)20-22-17(13-5-4-6-15(9-13)25-3)11-18(23-20)16-10-14(21)7-8-19(16)24/h4-10,12,18,20,23-24H,11H2,1-3H3
InChIKeyVCKHPLJVEOHZIB-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.56
Rot. Bonds4

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

4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970279) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970279
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1cccc(C2=NC(C(C)C)NC(c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C20H23ClN2O2/c1-12(2)20-22-17(13-5-4-6-15(9-13)25-3)11-18(23-20)16-10-14(21)7-8-19(16)24/h4-10,12,18,20,23-24H,11H2,1-3H3
InChIKeyVCKHPLJVEOHZIB-UHFFFAOYSA-N
XLogP4.56
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.56
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 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970279) is 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1cccc(C2=NC(C(C)C)NC(c3cc(Cl)ccc3O)C2)c1.
What is the InChIKey of 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is VCKHPLJVEOHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-12(2)20-22-17(13-5-4-6-15(9-13)25-3)11-18(23-20)16-10-14(21)7-8-19(16)24/h4-10,12,18,20,23-24H,11H2,1-3H3.
What are the key properties of 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 358.87 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(3-methoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).