1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone

C17H13ClN4O — CID 67365361

IUPAC1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C17H13ClN4O/c1-11(23)16-9-12(5-7-19-16)15-6-8-20-17(22-15)21-14-4-2-3-13(18)10-14/h2-10H,1H3,(H,20,21,22)
InChIKeyMRLCUIHBPRFHQP-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone

1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone (PubChem CID 67365361) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
PubChem CID67365361
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C17H13ClN4O/c1-11(23)16-9-12(5-7-19-16)15-6-8-20-17(22-15)21-14-4-2-3-13(18)10-14/h2-10H,1H3,(H,20,21,22)
InChIKeyMRLCUIHBPRFHQP-UHFFFAOYSA-N
XLogP4.14
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone (CID 67365361) is 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone is CC(=O)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.
What is the InChIKey of 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone?
The InChIKey is MRLCUIHBPRFHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-11(23)16-9-12(5-7-19-16)15-6-8-20-17(22-15)21-14-4-2-3-13(18)10-14/h2-10H,1H3,(H,20,21,22).
What are the key properties of 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone?
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone has a molecular weight of 324.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 67365361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).