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

C29H30F2N4O3 — CID 10940289

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIInChI=1S/C29H30F2N4O3/c1-20-27(21-10-12-23(38-3)13-11-21)28(36)34(18-17-33(2)16-14-22-7-4-5-15-32-22)29(37)35(20)19-24-25(30)8-6-9-26(24)31/h4-13,15H,14,16-19H2,1-3H3
InChIKeyBNWLRWBTEPFFPQ-UHFFFAOYSA-N
MW520.58 g/mol
LogP3.89
Rot. Bonds10

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

1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 10940289) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID10940289
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIInChI=1S/C29H30F2N4O3/c1-20-27(21-10-12-23(38-3)13-11-21)28(36)34(18-17-33(2)16-14-22-7-4-5-15-32-22)29(37)35(20)19-24-25(30)8-6-9-26(24)31/h4-13,15H,14,16-19H2,1-3H3
InChIKeyBNWLRWBTEPFFPQ-UHFFFAOYSA-N
XLogP3.89
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.89
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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 10940289) is 1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is COc1ccc(-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]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is BNWLRWBTEPFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-20-27(21-10-12-23(38-3)13-11-21)28(36)34(18-17-33(2)16-14-22-7-4-5-15-32-22)29(37)35(20)19-24-25(30)8-6-9-26(24)31/h4-13,15H,14,16-19H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 520.58 g/mol, XLogP of 3.89, 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-(4-methoxyphenyl)-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10940289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).