3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile

C15H14ClN3O — CID 107657756

IUPAC3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C15H14ClN3O/c1-9(2)15-18-13(16)7-14(19-15)20-12-6-11(8-17)5-4-10(12)3/h4-7,9H,1-3H3
InChIKeyICEGQFQHQRAQSN-UHFFFAOYSA-N
MW287.75 g/mol
LogP4.23
Rot. Bonds3

About 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile

3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile (PubChem CID 107657756) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile
PubChem CID107657756
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C15H14ClN3O/c1-9(2)15-18-13(16)7-14(19-15)20-12-6-11(8-17)5-4-10(12)3/h4-7,9H,1-3H3
InChIKeyICEGQFQHQRAQSN-UHFFFAOYSA-N
XLogP4.23
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile?
The IUPAC name of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile (CID 107657756) is 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile.
What is the SMILES notation for 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile?
The canonical SMILES for 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1cc(Cl)nc(C(C)C)n1.
What is the InChIKey of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile?
The InChIKey is ICEGQFQHQRAQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-9(2)15-18-13(16)7-14(19-15)20-12-6-11(8-17)5-4-10(12)3/h4-7,9H,1-3H3.
What are the key properties of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile?
3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile is sourced from PubChem (CID 107657756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).