4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide

C13H12BrFN4O3 — CID 25109866

IUPAC4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2F)c(C(N)=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H12BrFN4O3/c1-18-11(17-8-4-3-6(14)5-7(8)15)9(10(16)20)12(21)19(2)13(18)22/h3-5,17H,1-2H3,(H2,16,20)
InChIKeyLLVNUNYZJQVWMW-UHFFFAOYSA-N
MW371.17 g/mol
LogP0.83
Rot. Bonds3

About 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide

4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide (PubChem CID 25109866) has the molecular formula C13H12BrFN4O3 and a molecular weight of 371.17 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
PubChem CID25109866
Molecular FormulaC13H12BrFN4O3
Molecular Weight371.17 g/mol
Exact Mass370.01
IUPAC Name4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2F)c(C(N)=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H12BrFN4O3/c1-18-11(17-8-4-3-6(14)5-7(8)15)9(10(16)20)12(21)19(2)13(18)22/h3-5,17H,1-2H3,(H2,16,20)
InChIKeyLLVNUNYZJQVWMW-UHFFFAOYSA-N
XLogP0.83
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide (CID 25109866) is 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide is Cn1c(Nc2ccc(Br)cc2F)c(C(N)=O)c(=O)n(C)c1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
The InChIKey is LLVNUNYZJQVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O3/c1-18-11(17-8-4-3-6(14)5-7(8)15)9(10(16)20)12(21)19(2)13(18)22/h3-5,17H,1-2H3,(H2,16,20).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide?
4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide has a molecular weight of 371.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 25109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).