2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

C17H15F3N4O4 — CID 57393398

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C17H15F3N4O4/c1-22-12-7-8-24(14(12)15(26)23(2)16(22)27)9-13(25)21-10-3-5-11(6-4-10)28-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,25)
InChIKeySLXXZLZVLVMTHQ-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.58
Rot. Bonds4

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 57393398) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID57393398
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C17H15F3N4O4/c1-22-12-7-8-24(14(12)15(26)23(2)16(22)27)9-13(25)21-10-3-5-11(6-4-10)28-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,25)
InChIKeySLXXZLZVLVMTHQ-UHFFFAOYSA-N
XLogP1.58
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 57393398) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(OC(F)(F)F)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is SLXXZLZVLVMTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-22-12-7-8-24(14(12)15(26)23(2)16(22)27)9-13(25)21-10-3-5-11(6-4-10)28-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,25).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 396.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 57393398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).