3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide

C21H18BrF2N3O4 — CID 21088999

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C21H18BrF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKeyIQMVOVPKAFAHFK-UHFFFAOYSA-N
MW494.29 g/mol
LogP2.88
Rot. Bonds7

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 21088999) has the molecular formula C21H18BrF2N3O4 and a molecular weight of 494.29 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID21088999
Molecular FormulaC21H18BrF2N3O4
Molecular Weight494.29 g/mol
Exact Mass493.04
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C21H18BrF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKeyIQMVOVPKAFAHFK-UHFFFAOYSA-N
XLogP2.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (CID 21088999) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is IQMVOVPKAFAHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29).
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 494.29 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 21088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).