2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol

C19H23N2O+ — CID 7336324

IUPAC2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
SMILESCc1ccc(C2=NC(C)(C)[NH2+][C@@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C19H22N2O/c1-13-8-10-14(11-9-13)16-12-17(21-19(2,3)20-16)15-6-4-5-7-18(15)22/h4-11,17,21-22H,12H2,1-3H3/p+1/t17-/m1/s1
InChIKeyCVUDKDYDXRFYAB-QGZVFWFLSA-O
MW295.41 g/mol
LogP2.93
Rot. Bonds2

About 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol

2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol (PubChem CID 7336324) has the molecular formula C19H23N2O+ and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol.

Molecular Properties

Compound Name2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
PubChem CID7336324
Molecular FormulaC19H23N2O+
Molecular Weight295.41 g/mol
Exact Mass295.18
IUPAC Name2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
SMILESCc1ccc(C2=NC(C)(C)[NH2+][C@@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C19H22N2O/c1-13-8-10-14(11-9-13)16-12-17(21-19(2,3)20-16)15-6-4-5-7-18(15)22/h4-11,17,21-22H,12H2,1-3H3/p+1/t17-/m1/s1
InChIKeyCVUDKDYDXRFYAB-QGZVFWFLSA-O
XLogP2.93
TPSA49.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
CID 7462258
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
2-[(2S,6S)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92697881
2-[(2R,6S)-2-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698271
2-[(2S,6R)-2-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92697879
2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336221
2-[(2S,6S)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336220
2-[(2S,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7308988
2-ethoxy-6-[(2R)-9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113233
2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336211
2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7462247

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
The IUPAC name of 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol (CID 7336324) is 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol.
What is the SMILES notation for 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
The canonical SMILES for 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol is Cc1ccc(C2=NC(C)(C)[NH2+][C@@H](c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
The InChIKey is CVUDKDYDXRFYAB-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H22N2O/c1-13-8-10-14(11-9-13)16-12-17(21-19(2,3)20-16)15-6-4-5-7-18(15)22/h4-11,17,21-22H,12H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol has a molecular weight of 295.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol is sourced from PubChem (CID 7336324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).