1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione

C28H27F3N4O2 — CID 11260704

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2F)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C28H27F3N4O2/c1-19-26(21-9-3-4-10-23(21)29)27(36)34(17-16-33(2)15-13-20-8-5-6-14-32-20)28(37)35(19)18-22-24(30)11-7-12-25(22)31/h3-12,14H,13,15-18H2,1-2H3
InChIKeyJEDCMEAMVGULED-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.02
Rot. Bonds9

About 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 11260704) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID11260704
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2F)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C28H27F3N4O2/c1-19-26(21-9-3-4-10-23(21)29)27(36)34(17-16-33(2)15-13-20-8-5-6-14-32-20)28(37)35(19)18-22-24(30)11-7-12-25(22)31/h3-12,14H,13,15-18H2,1-2H3
InChIKeyJEDCMEAMVGULED-UHFFFAOYSA-N
XLogP4.02
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 11260704) is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is Cc1c(-c2ccccc2F)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is JEDCMEAMVGULED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-19-26(21-9-3-4-10-23(21)29)27(36)34(17-16-33(2)15-13-20-8-5-6-14-32-20)28(37)35(19)18-22-24(30)11-7-12-25(22)31/h3-12,14H,13,15-18H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 508.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11260704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).