N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide

C16H17F2N3O3S — CID 3569124

IUPACN-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
SMILESCOc1cc(OC)nc(CSCCNC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C16H17F2N3O3S/c1-23-13-8-14(24-2)21-12(20-13)9-25-7-6-19-16(22)15-10(17)4-3-5-11(15)18/h3-5,8H,6-7,9H2,1-2H3,(H,19,22)
InChIKeyIZZBBRHLXVASPE-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.44
Rot. Bonds8

About N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide

N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide (PubChem CID 3569124) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
PubChem CID3569124
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC NameN-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
SMILESCOc1cc(OC)nc(CSCCNC(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C16H17F2N3O3S/c1-23-13-8-14(24-2)21-12(20-13)9-25-7-6-19-16(22)15-10(17)4-3-5-11(15)18/h3-5,8H,6-7,9H2,1-2H3,(H,19,22)
InChIKeyIZZBBRHLXVASPE-UHFFFAOYSA-N
XLogP2.44
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide (CID 3569124) is N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide is COc1cc(OC)nc(CSCCNC(=O)c2c(F)cccc2F)n1.
What is the InChIKey of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
The InChIKey is IZZBBRHLXVASPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-23-13-8-14(24-2)21-12(20-13)9-25-7-6-19-16(22)15-10(17)4-3-5-11(15)18/h3-5,8H,6-7,9H2,1-2H3,(H,19,22).
What are the key properties of N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide?
N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide has a molecular weight of 369.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 3569124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).