1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol

C18H17ClN4O2 — CID 118443683

IUPAC1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)C(O)(c1cncnc1)c1ccc(Oc2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H17ClN4O2/c1-12(2)18(24,13-7-20-11-21-8-13)16-5-3-14(9-22-16)25-15-4-6-17(19)23-10-15/h3-12,24H,1-2H3
InChIKeyWTIQNXMEXQMQKZ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.60
Rot. Bonds5

About 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol

1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 118443683) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID118443683
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)C(O)(c1cncnc1)c1ccc(Oc2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H17ClN4O2/c1-12(2)18(24,13-7-20-11-21-8-13)16-5-3-14(9-22-16)25-15-4-6-17(19)23-10-15/h3-12,24H,1-2H3
InChIKeyWTIQNXMEXQMQKZ-UHFFFAOYSA-N
XLogP3.60
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
The IUPAC name of 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol (CID 118443683) is 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol.
What is the SMILES notation for 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
The canonical SMILES for 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol is CC(C)C(O)(c1cncnc1)c1ccc(Oc2ccc(Cl)nc2)cn1.
What is the InChIKey of 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
The InChIKey is WTIQNXMEXQMQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12(2)18(24,13-7-20-11-21-8-13)16-5-3-14(9-22-16)25-15-4-6-17(19)23-10-15/h3-12,24H,1-2H3.
What are the key properties of 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 356.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-chloro-3-pyridinyl)oxy]-2-pyridinyl]-2-methyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 118443683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).