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

C17H20FN3O3S — CID 1073996

IUPACN,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H20FN3O3S/c1-3-21(4-2)14(22)10-25-17-19-15(23)13(16(24)20-17)9-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,23,24)
InChIKeyCIIPQDOYASWIMZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.17
Rot. Bonds7

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

N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1073996) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1073996
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC NameN,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H20FN3O3S/c1-3-21(4-2)14(22)10-25-17-19-15(23)13(16(24)20-17)9-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,23,24)
InChIKeyCIIPQDOYASWIMZ-UHFFFAOYSA-N
XLogP2.17
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 1073996) is N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CIIPQDOYASWIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-3-21(4-2)14(22)10-25-17-19-15(23)13(16(24)20-17)9-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,23,24).
What are the key properties of N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1073996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).