4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C21H25BrN2O — CID 20970220

IUPAC4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCCC1N=C(c2ccc(CC)cc2)CC(c2cc(Br)ccc2O)N1
InChIInChI=1S/C21H25BrN2O/c1-3-5-21-23-18(15-8-6-14(4-2)7-9-15)13-19(24-21)17-12-16(22)10-11-20(17)25/h6-12,19,21,24-25H,3-5,13H2,1-2H3
InChIKeyQYDVTZOFYGNQOR-UHFFFAOYSA-N
MW401.35 g/mol
LogP5.37
Rot. Bonds5

About 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970220) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970220
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCCC1N=C(c2ccc(CC)cc2)CC(c2cc(Br)ccc2O)N1
InChIInChI=1S/C21H25BrN2O/c1-3-5-21-23-18(15-8-6-14(4-2)7-9-15)13-19(24-21)17-12-16(22)10-11-20(17)25/h6-12,19,21,24-25H,3-5,13H2,1-2H3
InChIKeyQYDVTZOFYGNQOR-UHFFFAOYSA-N
XLogP5.37
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970220) is 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCCC1N=C(c2ccc(CC)cc2)CC(c2cc(Br)ccc2O)N1.
What is the InChIKey of 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is QYDVTZOFYGNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-3-5-21-23-18(15-8-6-14(4-2)7-9-15)13-19(24-21)17-12-16(22)10-11-20(17)25/h6-12,19,21,24-25H,3-5,13H2,1-2H3.
What are the key properties of 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 401.35 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-ethylphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).