2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium

C19H22BrN2O2+ — CID 143152922

IUPAC2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium
SMILESCOc1ccc(Br)cc1COCc1ccccc1C1=NCCC[NH2+]1
InChIInChI=1S/C19H21BrN2O2/c1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22)/p+1
InChIKeyCPJWCFKQCQUQLI-UHFFFAOYSA-O
MW390.30 g/mol
LogP2.89
Rot. Bonds6

About 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium

2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium (PubChem CID 143152922) has the molecular formula C19H22BrN2O2+ and a molecular weight of 390.30 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium
PubChem CID143152922
Molecular FormulaC19H22BrN2O2+
Molecular Weight390.30 g/mol
Exact Mass389.09
IUPAC Name2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium
SMILESCOc1ccc(Br)cc1COCc1ccccc1C1=NCCC[NH2+]1
InChIInChI=1S/C19H21BrN2O2/c1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22)/p+1
InChIKeyCPJWCFKQCQUQLI-UHFFFAOYSA-O
XLogP2.89
TPSA47.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium?
The IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium (CID 143152922) is 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium.
What is the SMILES notation for 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium?
The canonical SMILES for 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium is COc1ccc(Br)cc1COCc1ccccc1C1=NCCC[NH2+]1.
What is the InChIKey of 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium?
The InChIKey is CPJWCFKQCQUQLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN2O2/c1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22)/p+1.
What are the key properties of 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium?
2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium has a molecular weight of 390.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidin-1-ium is sourced from PubChem (CID 143152922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).