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

C20H21F3N5O3S+ — CID 73450454

IUPAC2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)C1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccccc2C(F)(F)F)=N1
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)24-12-8-6-5-7-11(12)20(21,22)23/h5-8,10,14H,9H2,1-4H3/p+1
InChIKeyKHUFNOSOTGRNPQ-UHFFFAOYSA-O
MW468.48 g/mol
LogP3.09
Rot. Bonds4

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

2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 73450454) has the molecular formula C20H21F3N5O3S+ and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID73450454
Molecular FormulaC20H21F3N5O3S+
Molecular Weight468.48 g/mol
Exact Mass468.13
IUPAC Name2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)C1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccccc2C(F)(F)F)=N1
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)24-12-8-6-5-7-11(12)20(21,22)23/h5-8,10,14H,9H2,1-4H3/p+1
InChIKeyKHUFNOSOTGRNPQ-UHFFFAOYSA-O
XLogP3.09
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 78314152
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678
N-(4-acetylphenyl)-2-[(1,3-dimethyl-2,4-dioxo-7-thiophen-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 73329364
2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78352393
2-(2-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7761217
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
dimethyl-[(1R)-1-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]azanium
CID 2161378
2-(thiatriazol-5-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43815706
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 134003648
ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate
CID 39757622
2-[(5-ethyl-6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135500217

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 73450454) is 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)C1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccccc2C(F)(F)F)=N1.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KHUFNOSOTGRNPQ-UHFFFAOYSA-O. 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)24-12-8-6-5-7-11(12)20(21,22)23/h5-8,10,14H,9H2,1-4H3/p+1.
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 468.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 73450454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).