2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C13H11F3N4O2S — CID 135432651

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N4O2S/c14-13(15,16)7-2-1-3-8(4-7)18-11(22)6-23-12-19-9(17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H3,17,19,20,21)
InChIKeyPOQJVSQKBKSEAY-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.10
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135432651) has the molecular formula C13H11F3N4O2S and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135432651
Molecular FormulaC13H11F3N4O2S
Molecular Weight344.32 g/mol
Exact Mass344.06
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N4O2S/c14-13(15,16)7-2-1-3-8(4-7)18-11(22)6-23-12-19-9(17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H3,17,19,20,21)
InChIKeyPOQJVSQKBKSEAY-UHFFFAOYSA-N
XLogP2.10
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135432651) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is POQJVSQKBKSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2S/c14-13(15,16)7-2-1-3-8(4-7)18-11(22)6-23-12-19-9(17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H3,17,19,20,21).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 344.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135432651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).