N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C17H19N3O3S — CID 135667493

IUPACN-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(C(C)=O)c2)c(=O)[nH]1
InChIInChI=1S/C17H19N3O3S/c1-10-14(16(23)20-17(18-10)24-3)7-8-15(22)19-13-6-4-5-12(9-13)11(2)21/h4-6,9H,7-8H2,1-3H3,(H,19,22)(H,18,20,23)
InChIKeyMDUPCZFQEMDLIK-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.57
Rot. Bonds6

About N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135667493) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135667493
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(C(C)=O)c2)c(=O)[nH]1
InChIInChI=1S/C17H19N3O3S/c1-10-14(16(23)20-17(18-10)24-3)7-8-15(22)19-13-6-4-5-12(9-13)11(2)21/h4-6,9H,7-8H2,1-3H3,(H,19,22)(H,18,20,23)
InChIKeyMDUPCZFQEMDLIK-UHFFFAOYSA-N
XLogP2.57
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135667493) is N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2cccc(C(C)=O)c2)c(=O)[nH]1.
What is the InChIKey of N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is MDUPCZFQEMDLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-14(16(23)20-17(18-10)24-3)7-8-15(22)19-13-6-4-5-12(9-13)11(2)21/h4-6,9H,7-8H2,1-3H3,(H,19,22)(H,18,20,23).
What are the key properties of N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 345.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135667493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).