4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile

C22H21Cl2N3O4 — CID 58061202

IUPAC4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
SMILESCCc1ccc(Oc2nc(Cl)c(C#N)c(Cl)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21Cl2N3O4/c1-6-11-7-8-12(30-20-26-18(23)14(10-25)19(24)27-20)9-13(11)15-16(28)21(2,3)31-22(4,5)17(15)29/h7-9,28H,6H2,1-5H3
InChIKeyOEOQMKZLJUOGDB-UHFFFAOYSA-N
MW462.33 g/mol
LogP5.44
Rot. Bonds4

About 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile

4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile (PubChem CID 58061202) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
PubChem CID58061202
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
SMILESCCc1ccc(Oc2nc(Cl)c(C#N)c(Cl)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21Cl2N3O4/c1-6-11-7-8-12(30-20-26-18(23)14(10-25)19(24)27-20)9-13(11)15-16(28)21(2,3)31-22(4,5)17(15)29/h7-9,28H,6H2,1-5H3
InChIKeyOEOQMKZLJUOGDB-UHFFFAOYSA-N
XLogP5.44
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile?
The IUPAC name of 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile (CID 58061202) is 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile?
The canonical SMILES for 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile is CCc1ccc(Oc2nc(Cl)c(C#N)c(Cl)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile?
The InChIKey is OEOQMKZLJUOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-6-11-7-8-12(30-20-26-18(23)14(10-25)19(24)27-20)9-13(11)15-16(28)21(2,3)31-22(4,5)17(15)29/h7-9,28H,6H2,1-5H3.
What are the key properties of 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile?
4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile has a molecular weight of 462.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58061202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).