3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H17F3N4O4 — CID 41231328

IUPAC3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C22H17F3N4O4/c1-28-12-16(19(30)26-14-7-9-15(10-8-14)33-22(23,24)25)17-18(28)20(31)29(21(32)27-17)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,26,30)(H,27,32)
InChIKeyYWVWUCANYPGIDS-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.23
Rot. Bonds5

About 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41231328) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41231328
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C22H17F3N4O4/c1-28-12-16(19(30)26-14-7-9-15(10-8-14)33-22(23,24)25)17-18(28)20(31)29(21(32)27-17)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,26,30)(H,27,32)
InChIKeyYWVWUCANYPGIDS-UHFFFAOYSA-N
XLogP3.23
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41231328) is 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YWVWUCANYPGIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-28-12-16(19(30)26-14-7-9-15(10-8-14)33-22(23,24)25)17-18(28)20(31)29(21(32)27-17)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,26,30)(H,27,32).
What are the key properties of 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41231328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).