N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

C13H19N3O2S — CID 135617846

IUPACN-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C13H19N3O2S/c1-3-8(2)14-11(17)7-19-13-15-10-6-4-5-9(10)12(18)16-13/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16,18)
InChIKeyLGJBOXVQSVDOGO-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.27
Rot. Bonds5

About N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135617846) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135617846
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C13H19N3O2S/c1-3-8(2)14-11(17)7-19-13-15-10-6-4-5-9(10)12(18)16-13/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16,18)
InChIKeyLGJBOXVQSVDOGO-UHFFFAOYSA-N
XLogP1.27
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135617846) is N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is CCC(C)NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LGJBOXVQSVDOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-8(2)14-11(17)7-19-13-15-10-6-4-5-9(10)12(18)16-13/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16,18).
What are the key properties of N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 281.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135617846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).