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

C30H31F2N3O2 — CID 58804627

IUPAC1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
SMILESCN[C@@H](Cn1c(=O)c(-c2c(C)cc(C)cc2C)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIInChI=1S/C30H31F2N3O2/c1-18-14-19(2)27(20(3)15-18)28-21(4)34(16-23-24(31)12-9-13-25(23)32)30(37)35(29(28)36)17-26(33-5)22-10-7-6-8-11-22/h6-15,26,33H,16-17H2,1-5H3/t26-/m0/s1
InChIKeySRRQVFXWOLNSTI-SANMLTNESA-N
MW503.59 g/mol
LogP5.20
Rot. Bonds7

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

1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione (PubChem CID 58804627) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
PubChem CID58804627
Molecular FormulaC30H31F2N3O2
Molecular Weight503.59 g/mol
Exact Mass503.24
IUPAC Name1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
SMILESCN[C@@H](Cn1c(=O)c(-c2c(C)cc(C)cc2C)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIInChI=1S/C30H31F2N3O2/c1-18-14-19(2)27(20(3)15-18)28-21(4)34(16-23-24(31)12-9-13-25(23)32)30(37)35(29(28)36)17-26(33-5)22-10-7-6-8-11-22/h6-15,26,33H,16-17H2,1-5H3/t26-/m0/s1
InChIKeySRRQVFXWOLNSTI-SANMLTNESA-N
XLogP5.20
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione (CID 58804627) is 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione is CN[C@@H](Cn1c(=O)c(-c2c(C)cc(C)cc2C)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
The InChIKey is SRRQVFXWOLNSTI-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F2N3O2/c1-18-14-19(2)27(20(3)15-18)28-21(4)34(16-23-24(31)12-9-13-25(23)32)30(37)35(29(28)36)17-26(33-5)22-10-7-6-8-11-22/h6-15,26,33H,16-17H2,1-5H3/t26-/m0/s1.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione has a molecular weight of 503.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-5-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 58804627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).