2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide

C14H22N4O4S2 — CID 135703499

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CSc1nc(N)cc(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O4S2/c1-3-9(2)18(10-4-5-24(21,22)8-10)13(20)7-23-14-16-11(15)6-12(19)17-14/h6,9-10H,3-5,7-8H2,1-2H3,(H3,15,16,17,19)
InChIKeyBYPUGJSYUMGSFY-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.26
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 135703499) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID135703499
Molecular FormulaC14H22N4O4S2
Molecular Weight374.49 g/mol
Exact Mass374.11
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CSc1nc(N)cc(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O4S2/c1-3-9(2)18(10-4-5-24(21,22)8-10)13(20)7-23-14-16-11(15)6-12(19)17-14/h6,9-10H,3-5,7-8H2,1-2H3,(H3,15,16,17,19)
InChIKeyBYPUGJSYUMGSFY-UHFFFAOYSA-N
XLogP0.26
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 135703499) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)N(C(=O)CSc1nc(N)cc(=O)[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is BYPUGJSYUMGSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c1-3-9(2)18(10-4-5-24(21,22)8-10)13(20)7-23-14-16-11(15)6-12(19)17-14/h6,9-10H,3-5,7-8H2,1-2H3,(H3,15,16,17,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 374.49 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 135703499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).