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

C28H28F2N4O3 — CID 10874838

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIInChI=1S/C28H28F2N4O3/c1-32(14-12-21-8-3-4-13-31-21)15-16-34-27(35)23(20-7-5-9-22(17-20)37-2)18-33(28(34)36)19-24-25(29)10-6-11-26(24)30/h3-11,13,17-18H,12,14-16,19H2,1-2H3
InChIKeyCNCQJESYDWCKOG-UHFFFAOYSA-N
MW506.55 g/mol
LogP3.58
Rot. Bonds10

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

1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 10874838) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID10874838
Molecular FormulaC28H28F2N4O3
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIInChI=1S/C28H28F2N4O3/c1-32(14-12-21-8-3-4-13-31-21)15-16-34-27(35)23(20-7-5-9-22(17-20)37-2)18-33(28(34)36)19-24-25(29)10-6-11-26(24)30/h3-11,13,17-18H,12,14-16,19H2,1-2H3
InChIKeyCNCQJESYDWCKOG-UHFFFAOYSA-N
XLogP3.58
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 10874838) is 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is CNCQJESYDWCKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-32(14-12-21-8-3-4-13-31-21)15-16-34-27(35)23(20-7-5-9-22(17-20)37-2)18-33(28(34)36)19-24-25(29)10-6-11-26(24)30/h3-11,13,17-18H,12,14-16,19H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 506.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10874838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).