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

C23H25N3O3S — CID 136685754

IUPACN-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C23H25N3O3S/c1-5-20(22(28)24-18-11-6-14(2)12-15(18)3)30-23-25-19(13-21(27)26-23)16-7-9-17(29-4)10-8-16/h6-13,20H,5H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyRORIXMPNQMHTKH-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.57
Rot. Bonds7

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

N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 136685754) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID136685754
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C23H25N3O3S/c1-5-20(22(28)24-18-11-6-14(2)12-15(18)3)30-23-25-19(13-21(27)26-23)16-7-9-17(29-4)10-8-16/h6-13,20H,5H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyRORIXMPNQMHTKH-UHFFFAOYSA-N
XLogP4.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
CID 136685584
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685747
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
N-(2,4-dimethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684434
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 136685258
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 136685754) is N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide is CCC(Sc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is RORIXMPNQMHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-20(22(28)24-18-11-6-14(2)12-15(18)3)30-23-25-19(13-21(27)26-23)16-7-9-17(29-4)10-8-16/h6-13,20H,5H2,1-4H3,(H,24,28)(H,25,26,27).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide?
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 423.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 136685754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).