N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide

C23H25N3O3S — CID 136687368

IUPACN-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(COc2ccccc2)cc(=O)[nH]1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H25N3O3S/c1-4-19(22(28)26-21-15(2)9-8-10-16(21)3)30-23-24-17(13-20(27)25-23)14-29-18-11-6-5-7-12-18/h5-13,19H,4,14H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeySQNKXNQDTLVYAJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.48
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide

N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136687368) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136687368
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(COc2ccccc2)cc(=O)[nH]1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H25N3O3S/c1-4-19(22(28)26-21-15(2)9-8-10-16(21)3)30-23-24-17(13-20(27)25-23)14-29-18-11-6-5-7-12-18/h5-13,19H,4,14H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeySQNKXNQDTLVYAJ-UHFFFAOYSA-N
XLogP4.48
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide with MolForge

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687420
N-(3-acetylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687468
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687469
N-(2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684441
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
N-(3-chlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684440
N-cyclohexyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687483
N-(2,4-dimethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684434
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136687368) is N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is CCC(Sc1nc(COc2ccccc2)cc(=O)[nH]1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is SQNKXNQDTLVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-19(22(28)26-21-15(2)9-8-10-16(21)3)30-23-24-17(13-20(27)25-23)14-29-18-11-6-5-7-12-18/h5-13,19H,4,14H2,1-3H3,(H,26,28)(H,24,25,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 423.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136687368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).