methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate

C21H18BrF2N3O4 — CID 69379882

IUPACmethyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate
SMILESCNc1nc(=O)c(Br)c(OCc2ccc(F)cc2F)n1-c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C21H18BrF2N3O4/c1-11-4-5-12(20(29)30-3)8-16(11)27-19(17(22)18(28)26-21(27)25-2)31-10-13-6-7-14(23)9-15(13)24/h4-9H,10H2,1-3H3,(H,25,26,28)
InChIKeyRIMYKMHPSKUHEU-UHFFFAOYSA-N
MW494.29 g/mol
LogP3.99
Rot. Bonds6

About methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate

methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate (PubChem CID 69379882) has the molecular formula C21H18BrF2N3O4 and a molecular weight of 494.29 g/mol. Its IUPAC name is methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate
PubChem CID69379882
Molecular FormulaC21H18BrF2N3O4
Molecular Weight494.29 g/mol
Exact Mass493.04
IUPAC Namemethyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate
SMILESCNc1nc(=O)c(Br)c(OCc2ccc(F)cc2F)n1-c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C21H18BrF2N3O4/c1-11-4-5-12(20(29)30-3)8-16(11)27-19(17(22)18(28)26-21(27)25-2)31-10-13-6-7-14(23)9-15(13)24/h4-9H,10H2,1-3H3,(H,25,26,28)
InChIKeyRIMYKMHPSKUHEU-UHFFFAOYSA-N
XLogP3.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-chlorobenzoate
CID 22050601
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21089229
N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 69462103
3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
CID 21089149
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-fluoro-N-methylbenzamide
CID 22050313
3-[3-bromo-4-[(4-fluoro-2-methylphenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 138530072
3-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 142776165
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
CID 16718137
3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
CID 22050325
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid
CID 21089150

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate (CID 69379882) is methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate is CNc1nc(=O)c(Br)c(OCc2ccc(F)cc2F)n1-c1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate?
The InChIKey is RIMYKMHPSKUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O4/c1-11-4-5-12(20(29)30-3)8-16(11)27-19(17(22)18(28)26-21(27)25-2)31-10-13-6-7-14(23)9-15(13)24/h4-9H,10H2,1-3H3,(H,25,26,28).
What are the key properties of methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate?
methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate has a molecular weight of 494.29 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-(methylamino)-4-oxopyrimidin-1-yl]-4-methylbenzoate is sourced from PubChem (CID 69379882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).