N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide

C17H19N3O2S — CID 4067705

IUPACN-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
SMILESCSc1nc(-c2ccccc2)nc(NC(=O)C(C)C)c1C(C)=O
InChIInChI=1S/C17H19N3O2S/c1-10(2)16(22)19-15-13(11(3)21)17(23-4)20-14(18-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19,20,22)
InChIKeyHOOYMSMHALVFTG-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.66
Rot. Bonds5

About N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide

N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide (PubChem CID 4067705) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
PubChem CID4067705
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
SMILESCSc1nc(-c2ccccc2)nc(NC(=O)C(C)C)c1C(C)=O
InChIInChI=1S/C17H19N3O2S/c1-10(2)16(22)19-15-13(11(3)21)17(23-4)20-14(18-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19,20,22)
InChIKeyHOOYMSMHALVFTG-UHFFFAOYSA-N
XLogP3.66
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-Amino-6-(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 2834002
1-(4-Methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
CID 766644
1-(4-Methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone
CID 780203
N-[5-acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-yl]acetamide
CID 2870744
N-(5-acetyl-6-methyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide
CID 873515
N-(4-fluorobenzyl)-2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 4163484
N-benzyl-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4372899
2-((2-ethyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 7110301
4-(methylsulfanyl)-2,7-diphenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 683953
1-[4-Amino-6-(benzylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 42560846
N-phenethyl-2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 3522811
2-((2-cyclopropyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-phenethylacetamide
CID 16195024

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide?
The IUPAC name of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide (CID 4067705) is N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide.
What is the SMILES notation for N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide?
The canonical SMILES for N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide is CSc1nc(-c2ccccc2)nc(NC(=O)C(C)C)c1C(C)=O.
What is the InChIKey of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide?
The InChIKey is HOOYMSMHALVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10(2)16(22)19-15-13(11(3)21)17(23-4)20-14(18-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19,20,22).
What are the key properties of N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide?
N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide has a molecular weight of 329.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-6-methylsulfanyl-2-phenylpyrimidin-4-yl)-2-methylpropanamide is sourced from PubChem (CID 4067705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).