4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol

C19H22BrN2O2+ — CID 3687549

IUPAC4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol
SMILESCOc1cccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(C)(C)N2)c1
InChIInChI=1S/C19H21BrN2O2/c1-19(2)21-16(12-5-4-6-14(9-12)24-3)11-17(22-19)15-10-13(20)7-8-18(15)23/h4-11,17,21-23H,1-3H3/p+1
InChIKeyPVIBUKWDTRBXPZ-UHFFFAOYSA-O
MW390.30 g/mol
LogP3.15
Rot. Bonds3

About 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol

4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol (PubChem CID 3687549) has the molecular formula C19H22BrN2O2+ and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol
PubChem CID3687549
Molecular FormulaC19H22BrN2O2+
Molecular Weight390.30 g/mol
Exact Mass389.09
IUPAC Name4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol
SMILESCOc1cccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(C)(C)N2)c1
InChIInChI=1S/C19H21BrN2O2/c1-19(2)21-16(12-5-4-6-14(9-12)24-3)11-17(22-19)15-10-13(20)7-8-18(15)23/h4-11,17,21-23H,1-3H3/p+1
InChIKeyPVIBUKWDTRBXPZ-UHFFFAOYSA-O
XLogP3.15
TPSA58.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4606935
4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698032
4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485702
4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486339
4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4583601
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
4-bromo-2-[(2R,6R)-2-(3-fluorophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485904
4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486343
4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168405
4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 3653392
4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 5239873
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol (CID 3687549) is 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol is COc1cccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(C)(C)N2)c1.
What is the InChIKey of 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol?
The InChIKey is PVIBUKWDTRBXPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN2O2/c1-19(2)21-16(12-5-4-6-14(9-12)24-3)11-17(22-19)15-10-13(20)7-8-18(15)23/h4-11,17,21-23H,1-3H3/p+1.
What are the key properties of 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol?
4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol has a molecular weight of 390.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 3687549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).