6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione

C17H13BrFN3O3 — CID 155951030

IUPAC6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CNc2ccc(Oc3cccc(F)c3)c(Br)c2)[nH]c(=O)[nH]1
InChIInChI=1S/C17H13BrFN3O3/c18-14-7-11(20-9-12-8-16(23)22-17(24)21-12)4-5-15(14)25-13-3-1-2-10(19)6-13/h1-8,20H,9H2,(H2,21,22,23,24)
InChIKeyFLWHJLGZRJRIMD-UHFFFAOYSA-N
MW406.21 g/mol
LogP3.37
Rot. Bonds5

About 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione

6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 155951030) has the molecular formula C17H13BrFN3O3 and a molecular weight of 406.21 g/mol. Its IUPAC name is 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione
PubChem CID155951030
Molecular FormulaC17H13BrFN3O3
Molecular Weight406.21 g/mol
Exact Mass405.01
IUPAC Name6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CNc2ccc(Oc3cccc(F)c3)c(Br)c2)[nH]c(=O)[nH]1
InChIInChI=1S/C17H13BrFN3O3/c18-14-7-11(20-9-12-8-16(23)22-17(24)21-12)4-5-15(14)25-13-3-1-2-10(19)6-13/h1-8,20H,9H2,(H2,21,22,23,24)
InChIKeyFLWHJLGZRJRIMD-UHFFFAOYSA-N
XLogP3.37
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
CID 134101628
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763
1-[3-bromo-4-(3-fluorophenoxy)phenyl]ethanone
CID 62909024
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
1-[5-bromo-2-(3-fluorophenoxy)phenyl]-N-methylmethanamine
CID 114061865
N-[3-bromo-4-(4-fluorophenoxy)phenyl]-3-chlorobenzamide
CID 11441566
N-[3-bromo-4-(4-fluorophenoxy)phenyl]-3-chlorobenzenesulfonamide
CID 11213244
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
6-[(3-fluorophenyl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 43723400
2-[3-[(2-bromo-5-fluorophenyl)methylamino]phenoxy]acetamide
CID 103866111
1,4-bis[3-(3-fluorophenoxy)phenoxy]benzene
CID 22338391
4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one
CID 59237390

Frequently Asked Questions

What is the IUPAC name of 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione (CID 155951030) is 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(CNc2ccc(Oc3cccc(F)c3)c(Br)c2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FLWHJLGZRJRIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3/c18-14-7-11(20-9-12-8-16(23)22-17(24)21-12)4-5-15(14)25-13-3-1-2-10(19)6-13/h1-8,20H,9H2,(H2,21,22,23,24).
What are the key properties of 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione?
6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 406.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-bromo-4-(3-fluorophenoxy)anilino]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155951030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).