6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione

C21H20ClFN4O3 — CID 24583415

IUPAC6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CNc2cc(Cl)ccc2F)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20ClFN4O3/c1-2-26-20(29)18(17(28)11-25-16-10-14(22)8-9-15(16)23)19(24)27(21(26)30)12-13-6-4-3-5-7-13/h3-10,25H,2,11-12,24H2,1H3
InChIKeyIQMMIDKAIKPPSD-UHFFFAOYSA-N
MW430.87 g/mol
LogP2.75
Rot. Bonds7

About 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 24583415) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID24583415
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CNc2cc(Cl)ccc2F)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20ClFN4O3/c1-2-26-20(29)18(17(28)11-25-16-10-14(22)8-9-15(16)23)19(24)27(21(26)30)12-13-6-4-3-5-7-13/h3-10,25H,2,11-12,24H2,1H3
InChIKeyIQMMIDKAIKPPSD-UHFFFAOYSA-N
XLogP2.75
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione (CID 24583415) is 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CNc2cc(Cl)ccc2F)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is IQMMIDKAIKPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-2-26-20(29)18(17(28)11-25-16-10-14(22)8-9-15(16)23)19(24)27(21(26)30)12-13-6-4-3-5-7-13/h3-10,25H,2,11-12,24H2,1H3.
What are the key properties of 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 430.87 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 24583415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).