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

C28H25F2N3O4 — CID 11156980

IUPAC5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
SMILESCN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIInChI=1S/C28H25F2N3O4/c1-17-26(19-11-12-24-25(13-19)37-16-36-24)27(34)33(15-23(31-2)18-7-4-3-5-8-18)28(35)32(17)14-20-21(29)9-6-10-22(20)30/h3-13,23,31H,14-16H2,1-2H3/t23-/m0/s1
InChIKeyWNHRUAZGRQBOOI-QHCPKHFHSA-N
MW505.52 g/mol
LogP4.00
Rot. Bonds7

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

5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione (PubChem CID 11156980) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
PubChem CID11156980
Molecular FormulaC28H25F2N3O4
Molecular Weight505.52 g/mol
Exact Mass505.18
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
SMILESCN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIInChI=1S/C28H25F2N3O4/c1-17-26(19-11-12-24-25(13-19)37-16-36-24)27(34)33(15-23(31-2)18-7-4-3-5-8-18)28(35)32(17)14-20-21(29)9-6-10-22(20)30/h3-13,23,31H,14-16H2,1-2H3/t23-/m0/s1
InChIKeyWNHRUAZGRQBOOI-QHCPKHFHSA-N
XLogP4.00
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione (CID 11156980) is 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione is CN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The InChIKey is WNHRUAZGRQBOOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-17-26(19-11-12-24-25(13-19)37-16-36-24)27(34)33(15-23(31-2)18-7-4-3-5-8-18)28(35)32(17)14-20-21(29)9-6-10-22(20)30/h3-13,23,31H,14-16H2,1-2H3/t23-/m0/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione has a molecular weight of 505.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11156980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).