N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide

C21H21N3O2S — CID 30900594

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide
SMILESCOCc1cccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-11-15(2)23-21(22-14)27-19-9-7-18(8-10-19)24-20(25)17-6-4-5-16(12-17)13-26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyXRXNASFNVNYNRL-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.64
Rot. Bonds6

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide (PubChem CID 30900594) 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]-3-(methoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide
PubChem CID30900594
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide
SMILESCOCc1cccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-11-15(2)23-21(22-14)27-19-9-7-18(8-10-19)24-20(25)17-6-4-5-16(12-17)13-26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyXRXNASFNVNYNRL-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-(methoxymethyl)benzoyl]amino]benzoate
CID 51200273
N-(3-iodophenyl)-3-(methoxymethyl)benzamide
CID 7603133
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-methoxypyridine-3-carboxamide
CID 30703297
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]benzamide
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CID 32639408
3-(methoxymethyl)-N-(3-methoxy-6-methyl-2-pyridinyl)benzamide
CID 71982976
N-(3-fluorophenyl)-3-(methoxymethyl)benzamide
CID 17462584
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(methoxymethyl)benzamide
CID 87006893
3-(methoxymethyl)-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 9378793
4-hydrazinyl-N-[3-(methoxymethyl)phenyl]benzamide
CID 62247351
6-amino-N-[3-(methoxymethyl)phenyl]pyridine-3-carboxamide
CID 62060991

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide (CID 30900594) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide is COCc1cccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)c1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide?
The InChIKey is XRXNASFNVNYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-11-15(2)23-21(22-14)27-19-9-7-18(8-10-19)24-20(25)17-6-4-5-16(12-17)13-26-3/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(methoxymethyl)benzamide has a molecular weight of 379.49 g/mol, XLogP of 4.64, 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]-3-(methoxymethyl)benzamide is sourced from PubChem (CID 30900594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).