N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C16H16FN3O2S — CID 135952768

IUPACN-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NC1CC1
InChIInChI=1S/C16H16FN3O2S/c17-13-4-2-1-3-10(13)9-23-16-19-12(8-15(22)20-16)7-14(21)18-11-5-6-11/h1-4,8,11H,5-7,9H2,(H,18,21)(H,19,20,22)
InChIKeyQJMKNCXMHHYBGC-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.02
Rot. Bonds6

About N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952768) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952768
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC NameN-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NC1CC1
InChIInChI=1S/C16H16FN3O2S/c17-13-4-2-1-3-10(13)9-23-16-19-12(8-15(22)20-16)7-14(21)18-11-5-6-11/h1-4,8,11H,5-7,9H2,(H,18,21)(H,19,20,22)
InChIKeyQJMKNCXMHHYBGC-UHFFFAOYSA-N
XLogP2.02
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952768) is N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is QJMKNCXMHHYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-13-4-2-1-3-10(13)9-23-16-19-12(8-15(22)20-16)7-14(21)18-11-5-6-11/h1-4,8,11H,5-7,9H2,(H,18,21)(H,19,20,22).
What are the key properties of N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 333.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).