1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione

C29H27F2N3O4 — CID 11341364

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
SMILESCN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIInChI=1S/C29H27F2N3O4/c1-18-27(20-11-12-25-26(15-20)38-14-13-37-25)28(35)34(17-24(32-2)19-7-4-3-5-8-19)29(36)33(18)16-21-22(30)9-6-10-23(21)31/h3-12,15,24,32H,13-14,16-17H2,1-2H3/t24-/m0/s1
InChIKeyNVCWNSDXYOSYIX-DEOSSOPVSA-N
MW519.55 g/mol
LogP4.04
Rot. Bonds7

About 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione (PubChem CID 11341364) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
PubChem CID11341364
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
SMILESCN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIInChI=1S/C29H27F2N3O4/c1-18-27(20-11-12-25-26(15-20)38-14-13-37-25)28(35)34(17-24(32-2)19-7-4-3-5-8-19)29(36)33(18)16-21-22(30)9-6-10-23(21)31/h3-12,15,24,32H,13-14,16-17H2,1-2H3/t24-/m0/s1
InChIKeyNVCWNSDXYOSYIX-DEOSSOPVSA-N
XLogP4.04
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione 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 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione (CID 11341364) is 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione is CN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The InChIKey is NVCWNSDXYOSYIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-18-27(20-11-12-25-26(15-20)38-14-13-37-25)28(35)34(17-24(32-2)19-7-4-3-5-8-19)29(36)33(18)16-21-22(30)9-6-10-23(21)31/h3-12,15,24,32H,13-14,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione has a molecular weight of 519.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11341364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).