6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione

C22H21F3N4O4 — CID 24615094

IUPAC6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CNc2ccccc2OC(F)(F)F)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H21F3N4O4/c1-2-28-20(31)18(19(26)29(21(28)32)13-14-8-4-3-5-9-14)16(30)12-27-15-10-6-7-11-17(15)33-22(23,24)25/h3-11,27H,2,12-13,26H2,1H3
InChIKeyNDRLBQDFUOQDRO-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.85
Rot. Bonds8

About 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione (PubChem CID 24615094) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione
PubChem CID24615094
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CNc2ccccc2OC(F)(F)F)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H21F3N4O4/c1-2-28-20(31)18(19(26)29(21(28)32)13-14-8-4-3-5-9-14)16(30)12-27-15-10-6-7-11-17(15)33-22(23,24)25/h3-11,27H,2,12-13,26H2,1H3
InChIKeyNDRLBQDFUOQDRO-UHFFFAOYSA-N
XLogP2.85
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione (CID 24615094) is 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CNc2ccccc2OC(F)(F)F)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione?
The InChIKey is NDRLBQDFUOQDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-2-28-20(31)18(19(26)29(21(28)32)13-14-8-4-3-5-9-14)16(30)12-27-15-10-6-7-11-17(15)33-22(23,24)25/h3-11,27H,2,12-13,26H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione has a molecular weight of 462.43 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24615094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).