2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

C13H18F3N3O2S — CID 135561741

IUPAC2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1)C(C)C
InChIInChI=1S/C13H18F3N3O2S/c1-7(2)19(8(3)4)11(21)6-22-12-17-9(13(14,15)16)5-10(20)18-12/h5,7-8H,6H2,1-4H3,(H,17,18,20)
InChIKeyCZSXYYWNSJNHMJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.53
Rot. Bonds5

About 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 135561741) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID135561741
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1)C(C)C
InChIInChI=1S/C13H18F3N3O2S/c1-7(2)19(8(3)4)11(21)6-22-12-17-9(13(14,15)16)5-10(20)18-12/h5,7-8H,6H2,1-4H3,(H,17,18,20)
InChIKeyCZSXYYWNSJNHMJ-UHFFFAOYSA-N
XLogP2.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 135561741) is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1)C(C)C.
What is the InChIKey of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is CZSXYYWNSJNHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-7(2)19(8(3)4)11(21)6-22-12-17-9(13(14,15)16)5-10(20)18-12/h5,7-8H,6H2,1-4H3,(H,17,18,20).
What are the key properties of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 337.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 135561741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).