2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C23H22ClN2O2+ — CID 4603809

IUPAC2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccc(C2=CC(c3ccccc3O)[NH2+]C(c3cccc(Cl)c3)N2)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-18-11-9-15(10-12-18)20-14-21(19-7-2-3-8-22(19)27)26-23(25-20)16-5-4-6-17(24)13-16/h2-14,21,23,25-27H,1H3/p+1
InChIKeyHLFBLXTZWZMACL-UHFFFAOYSA-O
MW393.89 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 4603809) has the molecular formula C23H22ClN2O2+ and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID4603809
Molecular FormulaC23H22ClN2O2+
Molecular Weight393.89 g/mol
Exact Mass393.14
IUPAC Name2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccc(C2=CC(c3ccccc3O)[NH2+]C(c3cccc(Cl)c3)N2)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-18-11-9-15(10-12-18)20-14-21(19-7-2-3-8-22(19)27)26-23(25-20)16-5-4-6-17(24)13-16/h2-14,21,23,25-27H,1H3/p+1
InChIKeyHLFBLXTZWZMACL-UHFFFAOYSA-O
XLogP4.00
TPSA58.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3554639
2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 5202672
4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4583601
2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168411
2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5012351
2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 3435687
4-chloro-2-[2-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4606932
2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5073305
4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4606935
4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168405
(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 7261039
2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol
CID 5196546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 4603809) is 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is COc1ccc(C2=CC(c3ccccc3O)[NH2+]C(c3cccc(Cl)c3)N2)cc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is HLFBLXTZWZMACL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-18-11-9-15(10-12-18)20-14-21(19-7-2-3-8-22(19)27)26-23(25-20)16-5-4-6-17(24)13-16/h2-14,21,23,25-27H,1H3/p+1.
What are the key properties of 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 393.89 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 4603809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).