2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C19H22BrN2O+ — CID 3687545

IUPAC2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCCCC1NC(c2cccc(Br)c2)=CC(c2ccccc2O)[NH2+]1
InChIInChI=1S/C19H21BrN2O/c1-2-6-19-21-16(13-7-5-8-14(20)11-13)12-17(22-19)15-9-3-4-10-18(15)23/h3-5,7-12,17,19,21-23H,2,6H2,1H3/p+1
InChIKeyBTRQUAZPCINIQM-UHFFFAOYSA-O
MW374.30 g/mol
LogP3.53
Rot. Bonds4

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

2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 3687545) has the molecular formula C19H22BrN2O+ and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID3687545
Molecular FormulaC19H22BrN2O+
Molecular Weight374.30 g/mol
Exact Mass373.09
IUPAC Name2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCCCC1NC(c2cccc(Br)c2)=CC(c2ccccc2O)[NH2+]1
InChIInChI=1S/C19H21BrN2O/c1-2-6-19-21-16(13-7-5-8-14(20)11-13)12-17(22-19)15-9-3-4-10-18(15)23/h3-5,7-12,17,19,21-23H,2,6H2,1H3/p+1
InChIKeyBTRQUAZPCINIQM-UHFFFAOYSA-O
XLogP3.53
TPSA48.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 3687545) is 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is CCCC1NC(c2cccc(Br)c2)=CC(c2ccccc2O)[NH2+]1.
What is the InChIKey of 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is BTRQUAZPCINIQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN2O/c1-2-6-19-21-16(13-7-5-8-14(20)11-13)12-17(22-19)15-9-3-4-10-18(15)23/h3-5,7-12,17,19,21-23H,2,6H2,1H3/p+1.
What are the key properties of 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 374.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 3687545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).