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

C29H30F2N4O2 — CID 11352630

IUPAC1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIInChI=1S/C29H30F2N4O2/c1-20-10-12-22(13-11-20)27-21(2)35(19-24-25(30)8-6-9-26(24)31)29(37)34(28(27)36)18-17-33(3)16-14-23-7-4-5-15-32-23/h4-13,15H,14,16-19H2,1-3H3
InChIKeyOIHWKFSKUUHXKM-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.19
Rot. Bonds9

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

1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 11352630) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID11352630
Molecular FormulaC29H30F2N4O2
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIInChI=1S/C29H30F2N4O2/c1-20-10-12-22(13-11-20)27-21(2)35(19-24-25(30)8-6-9-26(24)31)29(37)34(28(27)36)18-17-33(3)16-14-23-7-4-5-15-32-23/h4-13,15H,14,16-19H2,1-3H3
InChIKeyOIHWKFSKUUHXKM-UHFFFAOYSA-N
XLogP4.19
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.19
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]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 11352630) is 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is OIHWKFSKUUHXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c1-20-10-12-22(13-11-20)27-21(2)35(19-24-25(30)8-6-9-26(24)31)29(37)34(28(27)36)18-17-33(3)16-14-23-7-4-5-15-32-23/h4-13,15H,14,16-19H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 504.58 g/mol, XLogP of 4.19, 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]-6-methyl-5-(4-methylphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11352630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).