1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one

C22H19ClN4O — CID 58072702

IUPAC1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ncnc(CC)c2C#Cc2ccc(N)nc2)cc1Cl
InChIInChI=1S/C22H19ClN4O/c1-3-19-17(8-5-14-6-10-21(24)25-12-14)22(27-13-26-19)15-7-9-16(18(23)11-15)20(28)4-2/h6-7,9-13H,3-4H2,1-2H3,(H2,24,25)
InChIKeyAVFAOOYAXIDJIZ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.33
Rot. Bonds4

About 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one

1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one (PubChem CID 58072702) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one
PubChem CID58072702
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ncnc(CC)c2C#Cc2ccc(N)nc2)cc1Cl
InChIInChI=1S/C22H19ClN4O/c1-3-19-17(8-5-14-6-10-21(24)25-12-14)22(27-13-26-19)15-7-9-16(18(23)11-15)20(28)4-2/h6-7,9-13H,3-4H2,1-2H3,(H2,24,25)
InChIKeyAVFAOOYAXIDJIZ-UHFFFAOYSA-N
XLogP4.33
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one?
The IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one (CID 58072702) is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one?
The canonical SMILES for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one is CCC(=O)c1ccc(-c2ncnc(CC)c2C#Cc2ccc(N)nc2)cc1Cl.
What is the InChIKey of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one?
The InChIKey is AVFAOOYAXIDJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-3-19-17(8-5-14-6-10-21(24)25-12-14)22(27-13-26-19)15-7-9-16(18(23)11-15)20(28)4-2/h6-7,9-13H,3-4H2,1-2H3,(H2,24,25).
What are the key properties of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one?
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one has a molecular weight of 390.87 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one is sourced from PubChem (CID 58072702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).