1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione

C28H27F3N4O3 — CID 11477988

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F
InChIInChI=1S/C28H27F3N4O3/c1-17(33-14-19-8-4-5-13-32-19)15-35-27(36)25(20-9-6-12-24(38-3)26(20)31)18(2)34(28(35)37)16-21-22(29)10-7-11-23(21)30/h4-13,17,33H,14-16H2,1-3H3/t17-/m1/s1
InChIKeyQEHGOBQYTLEROX-QGZVFWFLSA-N
MW524.54 g/mol
LogP4.03
Rot. Bonds9

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

1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione (PubChem CID 11477988) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione
PubChem CID11477988
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F
InChIInChI=1S/C28H27F3N4O3/c1-17(33-14-19-8-4-5-13-32-19)15-35-27(36)25(20-9-6-12-24(38-3)26(20)31)18(2)34(28(35)37)16-21-22(29)10-7-11-23(21)30/h4-13,17,33H,14-16H2,1-3H3/t17-/m1/s1
InChIKeyQEHGOBQYTLEROX-QGZVFWFLSA-N
XLogP4.03
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione (CID 11477988) is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione?
The InChIKey is QEHGOBQYTLEROX-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-17(33-14-19-8-4-5-13-32-19)15-35-27(36)25(20-9-6-12-24(38-3)26(20)31)18(2)34(28(35)37)16-21-22(29)10-7-11-23(21)30/h4-13,17,33H,14-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione has a molecular weight of 524.54 g/mol, XLogP of 4.03, 9 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-fluoro-3-methoxyphenyl)-6-methyl-3-[(2R)-2-(pyridin-2-ylmethylamino)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11477988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).