2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C20H20F3N5O3S — CID 5310144

IUPAC2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H20F3N5O3S/c1-10(2)15-25-16-14(18(30)28(4)19(31)27(16)3)17(26-15)32-9-13(29)24-12-7-5-6-11(8-12)20(21,22)23/h5-8,10H,9H2,1-4H3,(H,24,29)
InChIKeyCAWKRAZBSWECBX-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.90
Rot. Bonds5

About 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 5310144) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID5310144
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H20F3N5O3S/c1-10(2)15-25-16-14(18(30)28(4)19(31)27(16)3)17(26-15)32-9-13(29)24-12-7-5-6-11(8-12)20(21,22)23/h5-8,10H,9H2,1-4H3,(H,24,29)
InChIKeyCAWKRAZBSWECBX-UHFFFAOYSA-N
XLogP2.90
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 5310144) is 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CAWKRAZBSWECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-10(2)15-25-16-14(18(30)28(4)19(31)27(16)3)17(26-15)32-9-13(29)24-12-7-5-6-11(8-12)20(21,22)23/h5-8,10H,9H2,1-4H3,(H,24,29).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 467.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5310144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).