4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C9H5ClF3N5OS — CID 136802782

IUPAC4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cc(Cl)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C9H5ClF3N5OS/c10-3-1-6(18-7(15-3)9(11,12)13)20-8-16-4(14)2-5(19)17-8/h1-2H,(H3,14,16,17,19)
InChIKeyDTWSYODJKVICLD-UHFFFAOYSA-N
MW323.69 g/mol
LogP1.97
Rot. Bonds2

About 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136802782) has the molecular formula C9H5ClF3N5OS and a molecular weight of 323.69 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136802782
Molecular FormulaC9H5ClF3N5OS
Molecular Weight323.69 g/mol
Exact Mass322.99
IUPAC Name4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2cc(Cl)nc(C(F)(F)F)n2)n1
InChIInChI=1S/C9H5ClF3N5OS/c10-3-1-6(18-7(15-3)9(11,12)13)20-8-16-4(14)2-5(19)17-8/h1-2H,(H3,14,16,17,19)
InChIKeyDTWSYODJKVICLD-UHFFFAOYSA-N
XLogP1.97
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 136802782) is 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2cc(Cl)nc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is DTWSYODJKVICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N5OS/c10-3-1-6(18-7(15-3)9(11,12)13)20-8-16-4(14)2-5(19)17-8/h1-2H,(H3,14,16,17,19).
What are the key properties of 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 323.69 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136802782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).