N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C17H20FN3O3S — CID 1073994

IUPACN-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H20FN3O3S/c1-17(2,3)21-13(22)9-25-16-19-14(23)11(15(24)20-16)8-10-6-4-5-7-12(10)18/h4-7H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23,24)
InChIKeyXMSUJCMNDLGDLS-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.21
Rot. Bonds5

About N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1073994) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1073994
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC NameN-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H20FN3O3S/c1-17(2,3)21-13(22)9-25-16-19-14(23)11(15(24)20-16)8-10-6-4-5-7-12(10)18/h4-7H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23,24)
InChIKeyXMSUJCMNDLGDLS-UHFFFAOYSA-N
XLogP2.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 1073994) is N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1.
What is the InChIKey of N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XMSUJCMNDLGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-17(2,3)21-13(22)9-25-16-19-14(23)11(15(24)20-16)8-10-6-4-5-7-12(10)18/h4-7H,8-9H2,1-3H3,(H,21,22)(H2,19,20,23,24).
What are the key properties of N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-[(2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1073994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).