3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C24H26BrF2N3O4 — CID 21089216

IUPAC3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(CCO)CCO)cc1
InChIInChI=1S/C24H26BrF2N3O4/c1-16-28-23(34-15-19-6-7-20(26)12-21(19)27)22(25)24(33)30(16)14-18-4-2-17(3-5-18)13-29(8-10-31)9-11-32/h2-7,12,31-32H,8-11,13-15H2,1H3
InChIKeyPXGNWBRCZBXOAH-UHFFFAOYSA-N
MW538.39 g/mol
LogP3.01
Rot. Bonds11

About 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089216) has the molecular formula C24H26BrF2N3O4 and a molecular weight of 538.39 g/mol. Its IUPAC name is 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089216
Molecular FormulaC24H26BrF2N3O4
Molecular Weight538.39 g/mol
Exact Mass537.11
IUPAC Name3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(CCO)CCO)cc1
InChIInChI=1S/C24H26BrF2N3O4/c1-16-28-23(34-15-19-6-7-20(26)12-21(19)27)22(25)24(33)30(16)14-18-4-2-17(3-5-18)13-29(8-10-31)9-11-32/h2-7,12,31-32H,8-11,13-15H2,1H3
InChIKeyPXGNWBRCZBXOAH-UHFFFAOYSA-N
XLogP3.01
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089216) is 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(CCO)CCO)cc1.
What is the InChIKey of 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is PXGNWBRCZBXOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N3O4/c1-16-28-23(34-15-19-6-7-20(26)12-21(19)27)22(25)24(33)30(16)14-18-4-2-17(3-5-18)13-29(8-10-31)9-11-32/h2-7,12,31-32H,8-11,13-15H2,1H3.
What are the key properties of 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 538.39 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).