1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one

C34H45F3N4O — CID 175440602

IUPAC1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one
SMILESCCc1nc(=O)n(C(C)C(N)(c2c(F)c(C)cc(-c3c(C)cc(C)cc3C)c2F)C(C)C)cc1CCN1CC(C)(F)C1
InChIInChI=1S/C34H45F3N4O/c1-10-27-25(11-12-40-17-33(9,37)18-40)16-41(32(42)39-27)24(8)34(38,19(2)3)29-30(35)23(7)15-26(31(29)36)28-21(5)13-20(4)14-22(28)6/h13-16,19,24H,10-12,17-18,38H2,1-9H3
InChIKeyYRAVEKOQHUIOJF-UHFFFAOYSA-N
MW582.76 g/mol
LogP6.64
Rot. Bonds9

About 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one

1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one (PubChem CID 175440602) has the molecular formula C34H45F3N4O and a molecular weight of 582.76 g/mol. Its IUPAC name is 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one
PubChem CID175440602
Molecular FormulaC34H45F3N4O
Molecular Weight582.76 g/mol
Exact Mass582.35
IUPAC Name1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one
SMILESCCc1nc(=O)n(C(C)C(N)(c2c(F)c(C)cc(-c3c(C)cc(C)cc3C)c2F)C(C)C)cc1CCN1CC(C)(F)C1
InChIInChI=1S/C34H45F3N4O/c1-10-27-25(11-12-40-17-33(9,37)18-40)16-41(32(42)39-27)24(8)34(38,19(2)3)29-30(35)23(7)15-26(31(29)36)28-21(5)13-20(4)14-22(28)6/h13-16,19,24H,10-12,17-18,38H2,1-9H3
InChIKeyYRAVEKOQHUIOJF-UHFFFAOYSA-N
XLogP6.64
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one with MolForge

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Related Compounds

1-[3-Amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
CID 175440515
1-[3-Amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one
CID 175440579
1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
CID 175440614

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one?
The IUPAC name of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one (CID 175440602) is 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one?
The canonical SMILES for 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one is CCc1nc(=O)n(C(C)C(N)(c2c(F)c(C)cc(-c3c(C)cc(C)cc3C)c2F)C(C)C)cc1CCN1CC(C)(F)C1.
What is the InChIKey of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one?
The InChIKey is YRAVEKOQHUIOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N4O/c1-10-27-25(11-12-40-17-33(9,37)18-40)16-41(32(42)39-27)24(8)34(38,19(2)3)29-30(35)23(7)15-26(31(29)36)28-21(5)13-20(4)14-22(28)6/h13-16,19,24H,10-12,17-18,38H2,1-9H3.
What are the key properties of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one?
1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one has a molecular weight of 582.76 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-4-ethyl-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]pyrimidin-2-one is sourced from PubChem (CID 175440602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).