4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H15F3N4O2S — CID 135574691

IUPAC4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CC(F)(F)F
InChIInChI=1S/C14H15F3N4O2S/c1-7-3-9(8(2)21(7)6-14(15,16)17)10(22)5-24-13-19-11(18)4-12(23)20-13/h3-4H,5-6H2,1-2H3,(H3,18,19,20,23)
InChIKeyDUGITXWRMNKBCH-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.31
Rot. Bonds5

About 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135574691) has the molecular formula C14H15F3N4O2S and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135574691
Molecular FormulaC14H15F3N4O2S
Molecular Weight360.36 g/mol
Exact Mass360.09
IUPAC Name4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CC(F)(F)F
InChIInChI=1S/C14H15F3N4O2S/c1-7-3-9(8(2)21(7)6-14(15,16)17)10(22)5-24-13-19-11(18)4-12(23)20-13/h3-4H,5-6H2,1-2H3,(H3,18,19,20,23)
InChIKeyDUGITXWRMNKBCH-UHFFFAOYSA-N
XLogP2.31
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135574691) is 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CC(F)(F)F.
What is the InChIKey of 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is DUGITXWRMNKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2S/c1-7-3-9(8(2)21(7)6-14(15,16)17)10(22)5-24-13-19-11(18)4-12(23)20-13/h3-4H,5-6H2,1-2H3,(H3,18,19,20,23).
What are the key properties of 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 360.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135574691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).