2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C22H21N3O — CID 94794218

IUPAC2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=N[C@@H](c3cccnc3)N[C@@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C22H21N3O/c1-15-8-10-16(11-9-15)19-13-20(18-6-2-3-7-21(18)26)25-22(24-19)17-5-4-12-23-14-17/h2-12,14,20,22,25-26H,13H2,1H3/t20-,22-/m1/s1
InChIKeyHHJWZLSIVDDVSA-IFMALSPDSA-N
MW343.43 g/mol
LogP4.32
Rot. Bonds3

About 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94794218) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID94794218
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=N[C@@H](c3cccnc3)N[C@@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C22H21N3O/c1-15-8-10-16(11-9-15)19-13-20(18-6-2-3-7-21(18)26)25-22(24-19)17-5-4-12-23-14-17/h2-12,14,20,22,25-26H,13H2,1H3/t20-,22-/m1/s1
InChIKeyHHJWZLSIVDDVSA-IFMALSPDSA-N
XLogP4.32
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-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

2-[2-(3-chlorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970442
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)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 96563862
2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94784247
2-[(2R,6R)-2,4-bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485814
2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698284
2-[(2R,6R)-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485500
4-bromo-2-[(2S,6S)-2-(2-methylphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94486362
2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970185
2-[2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 15996987

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94794218) is 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=N[C@@H](c3cccnc3)N[C@@H](c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is HHJWZLSIVDDVSA-IFMALSPDSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-8-10-16(11-9-15)19-13-20(18-6-2-3-7-21(18)26)25-22(24-19)17-5-4-12-23-14-17/h2-12,14,20,22,25-26H,13H2,1H3/t20-,22-/m1/s1.
What are the key properties of 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 343.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-4-(4-methylphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94794218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).