1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione

C26H30F3N3O3 — CID 11202636

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione
SMILESCN[C@H](CC(C)C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C26H30F3N3O3/c1-15(2)12-17(30-4)13-32-25(33)23(18-8-6-11-22(35-5)24(18)29)16(3)31(26(32)34)14-19-20(27)9-7-10-21(19)28/h6-11,15,17,30H,12-14H2,1-5H3/t17-/m1/s1
InChIKeyKHPYPQMZUKTRPZ-QGZVFWFLSA-N
MW489.54 g/mol
LogP4.09
Rot. Bonds9

About 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione (PubChem CID 11202636) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione
PubChem CID11202636
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione
SMILESCN[C@H](CC(C)C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C26H30F3N3O3/c1-15(2)12-17(30-4)13-32-25(33)23(18-8-6-11-22(35-5)24(18)29)16(3)31(26(32)34)14-19-20(27)9-7-10-21(19)28/h6-11,15,17,30H,12-14H2,1-5H3/t17-/m1/s1
InChIKeyKHPYPQMZUKTRPZ-QGZVFWFLSA-N
XLogP4.09
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione (CID 11202636) is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione is CN[C@H](CC(C)C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione?
The InChIKey is KHPYPQMZUKTRPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-15(2)12-17(30-4)13-32-25(33)23(18-8-6-11-22(35-5)24(18)29)16(3)31(26(32)34)14-19-20(27)9-7-10-21(19)28/h6-11,15,17,30H,12-14H2,1-5H3/t17-/m1/s1.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione has a molecular weight of 489.54 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-4-methyl-2-(methylamino)pentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11202636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).