2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide

C11H15ClN4O3S2 — CID 78909890

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(N)nc(SCC(=O)NC2CS(=O)(=O)CC2Cl)n1
InChIInChI=1S/C11H15ClN4O3S2/c1-6-2-9(13)16-11(14-6)20-3-10(17)15-8-5-21(18,19)4-7(8)12/h2,7-8H,3-5H2,1H3,(H,15,17)(H2,13,14,16)
InChIKeyYLZBVLOHBCKSBO-UHFFFAOYSA-N
MW350.85 g/mol
LogP-0.02
Rot. Bonds4

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 78909890) has the molecular formula C11H15ClN4O3S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
PubChem CID78909890
Molecular FormulaC11H15ClN4O3S2
Molecular Weight350.85 g/mol
Exact Mass350.03
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(N)nc(SCC(=O)NC2CS(=O)(=O)CC2Cl)n1
InChIInChI=1S/C11H15ClN4O3S2/c1-6-2-9(13)16-11(14-6)20-3-10(17)15-8-5-21(18,19)4-7(8)12/h2,7-8H,3-5H2,1H3,(H,15,17)(H2,13,14,16)
InChIKeyYLZBVLOHBCKSBO-UHFFFAOYSA-N
XLogP-0.02
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 18130863
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377752
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 63315384
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-tert-butylacetamide
CID 47110965
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 34945503
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide
CID 115280614
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(3,5-dichloro-4-methyl-2-pyridinyl)acetamide
CID 27923574

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide (CID 78909890) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide is Cc1cc(N)nc(SCC(=O)NC2CS(=O)(=O)CC2Cl)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is YLZBVLOHBCKSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3S2/c1-6-2-9(13)16-11(14-6)20-3-10(17)15-8-5-21(18,19)4-7(8)12/h2,7-8H,3-5H2,1H3,(H,15,17)(H2,13,14,16).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 350.85 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 78909890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).