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

C24H25N2O2+ — CID 4168411

IUPAC2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccccc1C1NC(c2ccc(C)cc2)=CC(c2ccccc2O)[NH2+]1
InChIInChI=1S/C24H24N2O2/c1-16-11-13-17(14-12-16)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)28-2/h3-15,21,24-27H,1-2H3/p+1
InChIKeyXKDOHSXYJHEJDO-UHFFFAOYSA-O
MW373.48 g/mol
LogP3.66
Rot. Bonds4

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

2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 4168411) has the molecular formula C24H25N2O2+ and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID4168411
Molecular FormulaC24H25N2O2+
Molecular Weight373.48 g/mol
Exact Mass373.19
IUPAC Name2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccccc1C1NC(c2ccc(C)cc2)=CC(c2ccccc2O)[NH2+]1
InChIInChI=1S/C24H24N2O2/c1-16-11-13-17(14-12-16)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)28-2/h3-15,21,24-27H,1-2H3/p+1
InChIKeyXKDOHSXYJHEJDO-UHFFFAOYSA-O
XLogP3.66
TPSA58.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.66
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

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-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4606935
2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5073305
4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4583601
2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 3435687
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
2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 4522351
2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5058348
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 3687545
2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4609798

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 4168411) is 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is COc1ccccc1C1NC(c2ccc(C)cc2)=CC(c2ccccc2O)[NH2+]1.
What is the InChIKey of 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is XKDOHSXYJHEJDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O2/c1-16-11-13-17(14-12-16)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)28-2/h3-15,21,24-27H,1-2H3/p+1.
What are the key properties of 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 373.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 4168411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).