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

C13H19N3O2S — CID 135888816

IUPACN-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC[C@@H](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)/t8-/m1/s1
InChIKeyLGJBOXVQSVDOGO-MRVPVSSYSA-N
MW281.38 g/mol
LogP1.27
Rot. Bonds5

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

N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135888816) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135888816
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC[C@@H](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)/t8-/m1/s1
InChIKeyLGJBOXVQSVDOGO-MRVPVSSYSA-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

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

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Related Compounds

N-cyclopentyl-2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135427414
2-(butylthio)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135504848
N-Cyclohexyl-2-(5,6-dimethyl-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 135517950
N-cyclohexyl-N-methyl-2-[(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)thio]acetamide
CID 135544646
N-cyclohexyl-2-(4-oxo(3,5,6,7,8-pentahydroquinazolin-2-ylthio))acetamide
CID 135773967
5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135455108
N-Cyclopentyl-2-(5-ethyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135546304
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135460585
N-cyclohexyl-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3238285
N-cyclohexyl-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3240467
5-ethyl-4-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135442429
N-Cyclohexyl-2-({4-oxo-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135444040

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135888816) is N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is CC[C@@H](C)NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LGJBOXVQSVDOGO-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(2R)-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-[(2R)-butan-2-yl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135888816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).