3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide

C26H27BrF2N4O5 — CID 16718137

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)CC(=O)N(C)C)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C26H27BrF2N4O5/c1-14-5-6-16(24(36)30-12-19(34)11-22(35)32(3)4)9-21(14)33-15(2)31-25(23(27)26(33)37)38-13-17-7-8-18(28)10-20(17)29/h5-10,19,34H,11-13H2,1-4H3,(H,30,36)
InChIKeyCSSWUYBYBMGORF-UHFFFAOYSA-N
MW593.43 g/mol
LogP3.04
Rot. Bonds9

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

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide (PubChem CID 16718137) has the molecular formula C26H27BrF2N4O5 and a molecular weight of 593.43 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
PubChem CID16718137
Molecular FormulaC26H27BrF2N4O5
Molecular Weight593.43 g/mol
Exact Mass592.11
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)CC(=O)N(C)C)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C26H27BrF2N4O5/c1-14-5-6-16(24(36)30-12-19(34)11-22(35)32(3)4)9-21(14)33-15(2)31-25(23(27)26(33)37)38-13-17-7-8-18(28)10-20(17)29/h5-10,19,34H,11-13H2,1-4H3,(H,30,36)
InChIKeyCSSWUYBYBMGORF-UHFFFAOYSA-N
XLogP3.04
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide?
The IUPAC name of 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) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(O)CC(=O)N(C)C)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide?
The InChIKey is CSSWUYBYBMGORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O5/c1-14-5-6-16(24(36)30-12-19(34)11-22(35)32(3)4)9-21(14)33-15(2)31-25(23(27)26(33)37)38-13-17-7-8-18(28)10-20(17)29/h5-10,19,34H,11-13H2,1-4H3,(H,30,36).
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide has a molecular weight of 593.43 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide is sourced from PubChem (CID 16718137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).