N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C14H23N5O3S2 — CID 40513413

IUPACN-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc(N)cc(N)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O3S2/c1-3-9(2)19(10-4-5-24(21,22)8-10)13(20)7-23-14-17-11(15)6-12(16)18-14/h6,9-10H,3-5,7-8H2,1-2H3,(H4,15,16,17,18)/t9-,10+/m1/s1
InChIKeyLUZTXFJJNGGOEY-ZJUUUORDSA-N
MW373.50 g/mol
LogP0.55
Rot. Bonds6

About N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40513413) has the molecular formula C14H23N5O3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40513413
Molecular FormulaC14H23N5O3S2
Molecular Weight373.50 g/mol
Exact Mass373.12
IUPAC NameN-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc(N)cc(N)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O3S2/c1-3-9(2)19(10-4-5-24(21,22)8-10)13(20)7-23-14-17-11(15)6-12(16)18-14/h6,9-10H,3-5,7-8H2,1-2H3,(H4,15,16,17,18)/t9-,10+/m1/s1
InChIKeyLUZTXFJJNGGOEY-ZJUUUORDSA-N
XLogP0.55
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135599219
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17427665
N-[(2S)-butan-2-yl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40552324
N-[(2R)-butan-2-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 92509699
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7247491
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 4817785
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558376
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7374673
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795593

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 40513413) is N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)N(C(=O)CSc1nc(N)cc(N)n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is LUZTXFJJNGGOEY-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H23N5O3S2/c1-3-9(2)19(10-4-5-24(21,22)8-10)13(20)7-23-14-17-11(15)6-12(16)18-14/h6,9-10H,3-5,7-8H2,1-2H3,(H4,15,16,17,18)/t9-,10+/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40513413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).