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

C21H21N3O2S — CID 30780315

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-26-18-9-5-16(6-10-18)20(25)24-17-7-11-19(12-8-17)27-21-22-14(2)13-15(3)23-21/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyLKQJZNCVHHWMMO-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide (PubChem CID 30780315) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide
PubChem CID30780315
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-26-18-9-5-16(6-10-18)20(25)24-17-7-11-19(12-8-17)27-21-22-14(2)13-15(3)23-21/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyLKQJZNCVHHWMMO-UHFFFAOYSA-N
XLogP4.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.90
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-ethoxybenzamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide (CID 30780315) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide?
The InChIKey is LKQJZNCVHHWMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-26-18-9-5-16(6-10-18)20(25)24-17-7-11-19(12-8-17)27-21-22-14(2)13-15(3)23-21/h5-13H,4H2,1-3H3,(H,24,25).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-ethoxybenzamide has a molecular weight of 379.49 g/mol, XLogP of 4.90, 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-ethoxybenzamide is sourced from PubChem (CID 30780315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).