N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide

C22H23N3O2S — CID 3325194

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)n1
InChIInChI=1S/C22H23N3O2S/c1-14(2)27-19-9-5-17(6-10-19)21(26)25-18-7-11-20(12-8-18)28-22-23-15(3)13-16(4)24-22/h5-14H,1-4H3,(H,25,26)
InChIKeyBQKKAODDJAYDOY-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.28
Rot. Bonds6

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide (PubChem CID 3325194) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide
PubChem CID3325194
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)n1
InChIInChI=1S/C22H23N3O2S/c1-14(2)27-19-9-5-17(6-10-19)21(26)25-18-7-11-20(12-8-18)28-22-23-15(3)13-16(4)24-22/h5-14H,1-4H3,(H,25,26)
InChIKeyBQKKAODDJAYDOY-UHFFFAOYSA-N
XLogP5.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide (CID 3325194) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide is Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide?
The InChIKey is BQKKAODDJAYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14(2)27-19-9-5-17(6-10-19)21(26)25-18-7-11-20(12-8-18)28-22-23-15(3)13-16(4)24-22/h5-14H,1-4H3,(H,25,26).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide has a molecular weight of 393.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 3325194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).