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

C30H32F2N4O2 — CID 10994908

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIInChI=1S/C30H32F2N4O2/c1-4-22-9-7-10-23(19-22)28-21(2)36(20-25-26(31)12-8-13-27(25)32)30(38)35(29(28)37)18-17-34(3)16-14-24-11-5-6-15-33-24/h5-13,15,19H,4,14,16-18,20H2,1-3H3
InChIKeyLMWQYILSIDBZRE-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.44
Rot. Bonds10

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

1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 10994908) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID10994908
Molecular FormulaC30H32F2N4O2
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIInChI=1S/C30H32F2N4O2/c1-4-22-9-7-10-23(19-22)28-21(2)36(20-25-26(31)12-8-13-27(25)32)30(38)35(29(28)37)18-17-34(3)16-14-24-11-5-6-15-33-24/h5-13,15,19H,4,14,16-18,20H2,1-3H3
InChIKeyLMWQYILSIDBZRE-UHFFFAOYSA-N
XLogP4.44
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.44
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-(3-ethylphenyl)-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-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 10994908) is 1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-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-(3-ethylphenyl)-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-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is CCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is LMWQYILSIDBZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-4-22-9-7-10-23(19-22)28-21(2)36(20-25-26(31)12-8-13-27(25)32)30(38)35(29(28)37)18-17-34(3)16-14-24-11-5-6-15-33-24/h5-13,15,19H,4,14,16-18,20H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 518.61 g/mol, XLogP of 4.44, 10 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-(3-ethylphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).