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

C21H15F3N4O4 — CID 18568316

IUPAC5-methyl-2,4-dioxo-3-phenyl-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(-c3ccccc3)c(=O)c21
InChIInChI=1S/C21H15F3N4O4/c1-27-11-15(18(29)25-12-7-9-14(10-8-12)32-21(22,23)24)16-17(27)19(30)28(20(31)26-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,29)(H,26,31)
InChIKeyBAQOYWIRRRXUEW-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.17
Rot. Bonds4

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

5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568316) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568316
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name5-methyl-2,4-dioxo-3-phenyl-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(-c3ccccc3)c(=O)c21
InChIInChI=1S/C21H15F3N4O4/c1-27-11-15(18(29)25-12-7-9-14(10-8-12)32-21(22,23)24)16-17(27)19(30)28(20(31)26-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,29)(H,26,31)
InChIKeyBAQOYWIRRRXUEW-UHFFFAOYSA-N
XLogP3.17
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 18568316) is 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 5-methyl-2,4-dioxo-3-phenyl-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(-c3ccccc3)c(=O)c21.
What is the InChIKey of 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is BAQOYWIRRRXUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c1-27-11-15(18(29)25-12-7-9-14(10-8-12)32-21(22,23)24)16-17(27)19(30)28(20(31)26-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,29)(H,26,31).
What are the key properties of 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 444.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dioxo-3-phenyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).