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

C21H18ClN3O — CID 96563862

IUPAC2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1[C@H]1CC(c2cccnc2)=N[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C21H18ClN3O/c22-16-9-7-14(8-10-16)21-24-18(15-4-3-11-23-13-15)12-19(25-21)17-5-1-2-6-20(17)26/h1-11,13,19,21,25-26H,12H2/t19-,21+/m1/s1
InChIKeyYSUSHDDSAGZFOT-CTNGQTDRSA-N
MW363.85 g/mol
LogP4.66
Rot. Bonds3

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

2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 96563862) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID96563862
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1[C@H]1CC(c2cccnc2)=N[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C21H18ClN3O/c22-16-9-7-14(8-10-16)21-24-18(15-4-3-11-23-13-15)12-19(25-21)17-5-1-2-6-20(17)26/h1-11,13,19,21,25-26H,12H2/t19-,21+/m1/s1
InChIKeyYSUSHDDSAGZFOT-CTNGQTDRSA-N
XLogP4.66
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 96563862) is 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccccc1[C@H]1CC(c2cccnc2)=N[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is YSUSHDDSAGZFOT-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H18ClN3O/c22-16-9-7-14(8-10-16)21-24-18(15-4-3-11-23-13-15)12-19(25-21)17-5-1-2-6-20(17)26/h1-11,13,19,21,25-26H,12H2/t19-,21+/m1/s1.
What are the key properties of 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 363.85 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2-(4-chlorophenyl)-4-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 96563862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).