N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide

C22H23N3O2S — CID 136685539

IUPACN-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C22H23N3O2S/c1-4-19(21(27)23-17-12-14(2)10-11-15(17)3)28-22-24-18(13-20(26)25-22)16-8-6-5-7-9-16/h5-13,19H,4H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyPOVJHACRJATULD-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.56
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide

N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 136685539) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
PubChem CID136685539
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C22H23N3O2S/c1-4-19(21(27)23-17-12-14(2)10-11-15(17)3)28-22-24-18(13-20(26)25-22)16-8-6-5-7-9-16/h5-13,19H,4H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyPOVJHACRJATULD-UHFFFAOYSA-N
XLogP4.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685754
(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552301
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685747
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 163326048
N-(2,5-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685411
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 135422813
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
CID 136685584

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide (CID 136685539) is N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide is CCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The InChIKey is POVJHACRJATULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-4-19(21(27)23-17-12-14(2)10-11-15(17)3)28-22-24-18(13-20(26)25-22)16-8-6-5-7-9-16/h5-13,19H,4H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 393.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136685539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).