2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol

C21H21ClN2O — CID 161251858

IUPAC2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol
SMILESCc1ccc(-c2cncc(-c3ccnc(C(C)(C)CO)c3)c2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O/c1-14-4-5-18(19(22)8-14)17-9-16(11-23-12-17)15-6-7-24-20(10-15)21(2,3)13-25/h4-12,25H,13H2,1-3H3
InChIKeyYAXYEQXZMWYMKM-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.04
Rot. Bonds4

About 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol

2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol (PubChem CID 161251858) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol
PubChem CID161251858
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol
SMILESCc1ccc(-c2cncc(-c3ccnc(C(C)(C)CO)c3)c2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O/c1-14-4-5-18(19(22)8-14)17-9-16(11-23-12-17)15-6-7-24-20(10-15)21(2,3)13-25/h4-12,25H,13H2,1-3H3
InChIKeyYAXYEQXZMWYMKM-UHFFFAOYSA-N
XLogP5.04
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol (CID 161251858) is 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol is Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)CO)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol?
The InChIKey is YAXYEQXZMWYMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-14-4-5-18(19(22)8-14)17-9-16(11-23-12-17)15-6-7-24-20(10-15)21(2,3)13-25/h4-12,25H,13H2,1-3H3.
What are the key properties of 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol?
2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol has a molecular weight of 352.87 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol is sourced from PubChem (CID 161251858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).