4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C21H26BrN2O+ — CID 3653392

IUPAC4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(C(C)C)N2)cc1
InChIInChI=1S/C21H25BrN2O/c1-4-14-5-7-15(8-6-14)18-12-19(24-21(23-18)13(2)3)17-11-16(22)9-10-20(17)25/h5-13,19,21,23-25H,4H2,1-3H3/p+1
InChIKeyGNYSQTIZQXAOES-UHFFFAOYSA-O
MW402.36 g/mol
LogP3.95
Rot. Bonds4

About 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 3653392) has the molecular formula C21H26BrN2O+ and a molecular weight of 402.36 g/mol. Its IUPAC name is 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID3653392
Molecular FormulaC21H26BrN2O+
Molecular Weight402.36 g/mol
Exact Mass401.12
IUPAC Name4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(C(C)C)N2)cc1
InChIInChI=1S/C21H25BrN2O/c1-4-14-5-7-15(8-6-14)18-12-19(24-21(23-18)13(2)3)17-11-16(22)9-10-20(17)25/h5-13,19,21,23-25H,4H2,1-3H3/p+1
InChIKeyGNYSQTIZQXAOES-UHFFFAOYSA-O
XLogP3.95
TPSA48.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.95
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 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 3653392) is 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is CCc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(C(C)C)N2)cc1.
What is the InChIKey of 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is GNYSQTIZQXAOES-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN2O/c1-4-14-5-7-15(8-6-14)18-12-19(24-21(23-18)13(2)3)17-11-16(22)9-10-20(17)25/h5-13,19,21,23-25H,4H2,1-3H3/p+1.
What are the key properties of 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 402.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 3653392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).